CID 16130122

Avgigalflgflgaagstmgar

Structural Information

Molecular Formula
C92H149N25O25S
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
InChI
InChI=1S/C92H149N25O25S/c1-18-50(10)74(115-72(125)44-101-88(138)73(49(8)9)116-76(126)51(11)93)89(139)102-41-69(122)105-55(15)80(130)111-63(36-48(6)7)84(134)114-65(38-58-28-23-20-24-29-58)86(136)113-62(35-47(4)5)83(133)100-43-70(123)107-64(37-57-26-21-19-22-27-57)85(135)112-61(34-46(2)3)82(132)99-40-68(121)103-53(13)78(128)106-52(12)77(127)97-42-71(124)108-66(45-118)87(137)117-75(56(16)119)90(140)109-59(31-33-143-17)81(131)98-39-67(120)104-54(14)79(129)110-60(91(141)142)30-25-32-96-92(94)95/h19-24,26-29,46-56,59-66,73-75,118-119H,18,25,30-45,93H2,1-17H3,(H,97,127)(H,98,131)(H,99,132)(H,100,133)(H,101,138)(H,102,139)(H,103,121)(H,104,120)(H,105,122)(H,106,128)(H,107,123)(H,108,124)(H,109,140)(H,110,129)(H,111,130)(H,112,135)(H,113,136)(H,114,134)(H,115,125)(H,116,126)(H,117,137)(H,141,142)(H4,94,95,96)/t50-,51-,52-,53-,54-,55-,56+,59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-/m0/s1
InChIKey
KOBQRFFMOAKJKV-WSQJXPMFSA-N
Compound name
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2036.0878 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2037.0951 465.1
[M+Na]+ 2059.0770 439.9
[M-H]- 2035.0805 468.4
[M+NH4]+ 2054.1216 452.0
[M+K]+ 2075.0510 441.2
[M+H-H2O]+ 2019.0851 432.1
[M+HCOO]- 2081.0860 446.1
[M+CH3COO]- 2095.1017 442.1
[M+Na-2H]- 2057.0625 487.5
[M]+ 2036.0873 409.2
[M]- 2036.0883 409.2
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.