CID 491134

1h-indole-1-acetic acid, 5-(carboxymethoxy)-3-[2-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]ethyl]-

Structural Information

Molecular Formula
C32H32N4O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCCC4=CN(C5=C4C=C(C=C5)OCC(=O)O)CC(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H32N4O7/c37-29(38)17-35-16-21(25-15-24(7-9-27(25)35)43-19-30(39)40)10-12-33-32(41)20-6-8-28-26(14-20)34-31(22-11-13-42-18-22)36(28)23-4-2-1-3-5-23/h6-9,11,13-16,18,23H,1-5,10,12,17,19H2,(H,33,41)(H,37,38)(H,39,40)
InChIKey
RWGPACJMLXXVQW-UHFFFAOYSA-N
Compound name
2-[5-(carboxymethoxy)-3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.2271 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23438 229.5
[M+Na]+ 607.21632 232.0
[M-H]- 583.21982 239.9
[M+NH4]+ 602.26092 231.7
[M+K]+ 623.19026 229.4
[M+H-H2O]+ 567.22436 220.6
[M+HCOO]- 629.22530 242.1
[M+CH3COO]- 643.24095 234.8
[M+Na-2H]- 605.20177 223.5
[M]+ 584.22655 234.1
[M]- 584.22765 234.1
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.