CID 16186127

L-r-l-r-l-r-l-r-l-r-l-r-l-r-l-r-l-r

Structural Information

Molecular Formula
C108H209N45O19
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N
InChI
InChI=1S/C108H209N45O19/c1-55(2)46-64(109)82(154)137-65(28-19-37-128-100(110)111)83(155)146-74(47-56(3)4)91(163)138-66(29-20-38-129-101(112)113)84(156)147-75(48-57(5)6)92(164)139-67(30-21-39-130-102(114)115)85(157)148-76(49-58(7)8)93(165)140-68(31-22-40-131-103(116)117)86(158)149-77(50-59(9)10)94(166)141-69(32-23-41-132-104(118)119)87(159)150-78(51-60(11)12)95(167)142-70(33-24-42-133-105(120)121)88(160)151-79(52-61(13)14)96(168)143-71(34-25-43-134-106(122)123)89(161)152-80(53-62(15)16)97(169)144-72(35-26-44-135-107(124)125)90(162)153-81(54-63(17)18)98(170)145-73(99(171)172)36-27-45-136-108(126)127/h55-81H,19-54,109H2,1-18H3,(H,137,154)(H,138,163)(H,139,164)(H,140,165)(H,141,166)(H,142,167)(H,143,168)(H,144,169)(H,145,170)(H,146,155)(H,147,156)(H,148,157)(H,149,158)(H,150,159)(H,151,160)(H,152,161)(H,153,162)(H,171,172)(H4,110,111,128)(H4,112,113,129)(H4,114,115,130)(H4,116,117,131)(H4,118,119,132)(H4,120,121,133)(H4,122,123,134)(H4,124,125,135)(H4,126,127,136)/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-/m0/s1
InChIKey
BVOWYVHHHXJXSQ-FBRGWWCRSA-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-amino-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2440.6772 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2441.6845 424.3
[M+Na]+ 2463.6664 407.2
[M-H]- 2439.6699 419.9
[M+NH4]+ 2458.7110 411.9
[M+K]+ 2479.6404 406.7
[M+H-H2O]+ 2423.6745 407.4
[M+HCOO]- 2485.6754 406.3
[M+CH3COO]- 2499.6911 402.5
[M+Na-2H]- 2461.6519 419.7
[M]+ 2440.6767 364.9
[M]- 2440.6777 364.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.