CID 3010045

His-phe-arg-trp-gly-lys-glu-val-nh2

Structural Information

Molecular Formula
C50H72N16O10
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C50H72N16O10/c1-28(2)42(43(53)70)66-48(75)37(17-18-41(68)69)63-46(73)35(15-8-9-19-51)61-40(67)26-59-45(72)39(22-30-24-58-34-14-7-6-13-32(30)34)65-47(74)36(16-10-20-57-50(54)55)62-49(76)38(21-29-11-4-3-5-12-29)64-44(71)33(52)23-31-25-56-27-60-31/h3-7,11-14,24-25,27-28,33,35-39,42,58H,8-10,15-23,26,51-52H2,1-2H3,(H2,53,70)(H,56,60)(H,59,72)(H,61,67)(H,62,76)(H,63,73)(H,64,71)(H,65,74)(H,66,75)(H,68,69)(H4,54,55,57)/t33-,35-,36-,37-,38-,39-,42-/m0/s1
InChIKey
ROHBEMVWGSTWRP-DFWOXEAVSA-N
Compound name
(4S)-4-[[(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]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1056.5618 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5691 317.0
[M+Na]+ 1079.5510 311.0
[M-H]- 1055.5545 320.4
[M+NH4]+ 1074.5956 317.6
[M+K]+ 1095.5250 316.3
[M+H-H2O]+ 1039.5591 289.4
[M+HCOO]- 1101.5600 316.0
[M+CH3COO]- 1115.5757 316.9
[M+Na-2H]- 1077.5365 351.6
[M]+ 1056.5613 354.7
[M]- 1056.5623 354.7
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.