CID 16133647

G-l-g-s-v-f-g-r-l-a-r-i-l-g-r-v-i-p-k-v

Structural Information

Molecular Formula
C97H171N31O21
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN
InChI
InChI=1S/C97H171N31O21/c1-18-56(15)77(93(148)121-65(42-51(5)6)82(137)111-46-72(132)115-61(33-26-38-108-96(103)104)85(140)124-76(55(13)14)92(147)127-78(57(16)19-2)94(149)128-40-28-35-69(128)90(145)119-62(31-23-24-36-98)86(141)123-74(53(9)10)79(100)134)126-87(142)63(34-27-39-109-97(105)106)118-80(135)58(17)113-88(143)66(43-52(7)8)120-84(139)60(32-25-37-107-95(101)102)114-71(131)47-112-83(138)67(44-59-29-21-20-22-30-59)122-91(146)75(54(11)12)125-89(144)68(49-129)117-73(133)48-110-81(136)64(41-50(3)4)116-70(130)45-99/h20-22,29-30,50-58,60-69,74-78,129H,18-19,23-28,31-49,98-99H2,1-17H3,(H2,100,134)(H,110,136)(H,111,137)(H,112,138)(H,113,143)(H,114,131)(H,115,132)(H,116,130)(H,117,133)(H,118,135)(H,119,145)(H,120,139)(H,121,148)(H,122,146)(H,123,141)(H,124,140)(H,125,144)(H,126,142)(H,127,147)(H4,101,102,107)(H4,103,104,108)(H4,105,106,109)/t56-,57-,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77-,78-/m0/s1
InChIKey
GLNIPBYOLZEKQF-VKKRZFTJSA-N
Compound name
(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2106.3267 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2107.3340 436.2
[M+Na]+ 2129.3159 411.1
[M-H]- 2105.3194 436.0
[M+NH4]+ 2124.3605 421.9
[M+K]+ 2145.2899 414.3
[M+H-H2O]+ 2089.3240 406.4
[M+HCOO]- 2151.3249 416.1
[M+CH3COO]- 2165.3406 412.5
[M+Na-2H]- 2127.3014 453.7
[M]+ 2106.3262 371.7
[M]- 2106.3272 371.7
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.