CID 3010028

His-phe-arg-trp-gly-lys-pro-leu-nh2

Structural Information

Molecular Formula
C51H74N16O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C51H74N16O8/c1-30(2)22-39(44(54)69)64-49(74)42-18-11-21-67(42)50(75)38(16-8-9-19-52)62-43(68)28-60-46(71)41(24-32-26-59-36-15-7-6-14-34(32)36)66-47(72)37(17-10-20-58-51(55)56)63-48(73)40(23-31-12-4-3-5-13-31)65-45(70)35(53)25-33-27-57-29-61-33/h3-7,12-15,26-27,29-30,35,37-42,59H,8-11,16-25,28,52-53H2,1-2H3,(H2,54,69)(H,57,61)(H,60,71)(H,62,68)(H,63,73)(H,64,74)(H,65,70)(H,66,72)(H4,55,56,58)/t35-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
LQAKCQUZICTCFU-SBEXNUPISA-N
Compound name
(2S)-1-[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanoyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.5875 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.5948 312.9
[M+Na]+ 1061.5767 309.7
[M-H]- 1037.5802 315.1
[M+NH4]+ 1056.6213 314.3
[M+K]+ 1077.5507 316.2
[M+H-H2O]+ 1021.5848 285.5
[M+HCOO]- 1083.5857 312.8
[M+CH3COO]- 1097.6014 313.8
[M+Na-2H]- 1059.5622 341.7
[M]+ 1038.5870 354.3
[M]- 1038.5880 354.3
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.