CID 16197746

Arraarrarraarrarraarr

Structural Information

Molecular Formula
C99H191N57O22
SMILES
C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N
InChI
InChI=1S/C99H191N57O22/c1-46(100)67(157)145-60(27-15-39-130-93(111)112)81(171)151-55(22-10-34-125-88(101)102)76(166)140-47(2)68(158)137-50(5)71(161)146-61(28-16-40-131-94(113)114)82(172)154-58(25-13-37-128-91(107)108)79(169)143-53(8)74(164)148-63(30-18-42-133-96(117)118)84(174)152-56(23-11-35-126-89(103)104)77(167)141-48(3)69(159)138-51(6)72(162)147-62(29-17-41-132-95(115)116)83(173)155-59(26-14-38-129-92(109)110)80(170)144-54(9)75(165)149-64(31-19-43-134-97(119)120)85(175)153-57(24-12-36-127-90(105)106)78(168)142-49(4)70(160)139-52(7)73(163)150-65(32-20-44-135-98(121)122)86(176)156-66(87(177)178)33-21-45-136-99(123)124/h46-66H,10-45,100H2,1-9H3,(H,137,158)(H,138,159)(H,139,160)(H,140,166)(H,141,167)(H,142,168)(H,143,169)(H,144,170)(H,145,157)(H,146,161)(H,147,162)(H,148,164)(H,149,165)(H,150,163)(H,151,171)(H,152,174)(H,153,175)(H,154,172)(H,155,173)(H,156,176)(H,177,178)(H4,101,102,125)(H4,103,104,126)(H4,105,106,127)(H4,107,108,128)(H4,109,110,129)(H4,111,112,130)(H4,113,114,131)(H4,115,116,132)(H4,117,118,133)(H4,119,120,134)(H4,121,122,135)(H4,123,124,136)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
InChIKey
NTJFSLPYVJYIQR-QSDYBNMTSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2530.5579 Da
Monoisotopic Mass

-17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2531.5652 386.6
[M+Na]+ 2553.5471 377.4
[M-H]- 2529.5506 383.6
[M+NH4]+ 2548.5917 379.2
[M+K]+ 2569.5211 376.0
[M+H-H2O]+ 2513.5552 378.5
[M+HCOO]- 2575.5561 375.2
[M+CH3COO]- 2589.5718 372.4
[M+Na-2H]- 2551.5326 379.2
[M]+ 2530.5574 353.3
[M]- 2530.5584 353.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.