CID 491129

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

Structural Information

Molecular Formula
C33H32N4O9
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CN(C5=C4C=C(C=C5)OCC(=O)O)CC(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H32N4O9/c38-29(39)16-36-15-21(24-14-23(7-9-27(24)36)46-18-30(40)41)13-26(33(43)44)35-32(42)19-6-8-28-25(12-19)34-31(20-10-11-45-17-20)37(28)22-4-2-1-3-5-22/h6-12,14-15,17,22,26H,1-5,13,16,18H2,(H,35,42)(H,38,39)(H,40,41)(H,43,44)/t26-/m0/s1
InChIKey
YDGWXJALHHQFPS-SANMLTNESA-N
Compound name
(2S)-3-[5-(carboxymethoxy)-1-(carboxymethyl)indol-3-yl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

628.2169 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.22418 233.1
[M+Na]+ 651.20612 233.0
[M-H]- 627.20962 242.5
[M+NH4]+ 646.25072 232.2
[M+K]+ 667.18006 233.0
[M+H-H2O]+ 611.21416 225.2
[M+HCOO]- 673.21510 242.4
[M+CH3COO]- 687.23075 260.9
[M+Na-2H]- 649.19157 226.0
[M]+ 628.21635 237.3
[M]- 628.21745 237.3
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.