CID 491174

(2s)-2-[[1-cyclohexyl-2-(5-methylpyrazin-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C30H30N6O4
SMILES
CC1=CN=C(C=N1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)N[C@@H](CC5=CNC6=C5C=C(C=C6)O)C(=O)O
InChI
InChI=1S/C30H30N6O4/c1-17-14-32-26(16-31-17)28-34-24-11-18(7-10-27(24)36(28)20-5-3-2-4-6-20)29(38)35-25(30(39)40)12-19-15-33-23-9-8-21(37)13-22(19)23/h7-11,13-16,20,25,33,37H,2-6,12H2,1H3,(H,35,38)(H,39,40)/t25-/m0/s1
InChIKey
DFWRXZCPLAIYJL-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(5-methylpyrazin-2-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.23285 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.24013 221.7
[M+Na]+ 561.22207 225.6
[M-H]- 537.22557 227.5
[M+NH4]+ 556.26667 222.2
[M+K]+ 577.19601 218.3
[M+H-H2O]+ 521.23011 210.2
[M+HCOO]- 583.23105 230.3
[M+CH3COO]- 597.24670 225.8
[M+Na-2H]- 559.20752 218.4
[M]+ 538.23230 220.1
[M]- 538.23340 220.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.