CID 3010047

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

Structural Information

Molecular Formula
C51H77N17O8
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CCCCN)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/C51H77N17O8/c1-30(2)43(44(55)70)68-49(75)38(18-9-11-21-53)64-47(73)37(17-8-10-20-52)63-42(69)28-61-46(72)41(24-32-26-60-36-16-7-6-15-34(32)36)67-48(74)39(19-12-22-59-51(56)57)65-50(76)40(23-31-13-4-3-5-14-31)66-45(71)35(54)25-33-27-58-29-62-33/h3-7,13-16,26-27,29-30,35,37-41,43,60H,8-12,17-25,28,52-54H2,1-2H3,(H2,55,70)(H,58,62)(H,61,72)(H,63,69)(H,64,73)(H,65,76)(H,66,71)(H,67,74)(H,68,75)(H4,56,57,59)/t35-,37-,38-,39-,40-,41-,43-/m0/s1
InChIKey
OZOKYOVVAXQBJZ-ZVYXGVGTSA-N
Compound name
(2S)-6-amino-N-[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1055.6141 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.6214 316.7
[M+Na]+ 1078.6033 311.5
[M-H]- 1054.6068 319.3
[M+NH4]+ 1073.6479 317.5
[M+K]+ 1094.5773 317.6
[M+H-H2O]+ 1038.6114 289.7
[M+HCOO]- 1100.6123 315.9
[M+CH3COO]- 1114.6280 316.7
[M+Na-2H]- 1076.5888 352.6
[M]+ 1055.6136 356.0
[M]- 1055.6146 356.0
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.