CID 49767438

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

Structural Information

Molecular Formula
C29H28N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC5=CC=CC=C5N4)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C29H28N4O4/c34-28(32-25(29(35)36)16-21-14-18-6-4-5-9-23(18)30-21)19-10-11-26-24(15-19)31-27(20-12-13-37-17-20)33(26)22-7-2-1-3-8-22/h4-6,9-15,17,22,25,30H,1-3,7-8,16H2,(H,32,34)(H,35,36)/t25-/m0/s1
InChIKey
SYQVNRKYCSAYFR-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.21106 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.21834 210.5
[M+Na]+ 519.20028 214.1
[M-H]- 495.20378 220.7
[M+NH4]+ 514.24488 216.5
[M+K]+ 535.17422 209.4
[M+H-H2O]+ 479.20832 201.6
[M+HCOO]- 541.20926 223.9
[M+CH3COO]- 555.22491 217.1
[M+Na-2H]- 517.18573 206.1
[M]+ 496.21051 210.4
[M]- 496.21161 210.4
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.