CID 490757

2-[4-[(3s)-3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-4-methoxy-4-oxo-butyl]phenoxy]acetic acid

Structural Information

Molecular Formula
C31H33N3O7
SMILES
COC(=O)[C@H](CCC1=CC=C(C=C1)OCC(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H33N3O7/c1-39-31(38)25(13-9-20-7-11-24(12-8-20)41-19-28(35)36)33-30(37)21-10-14-27-26(17-21)32-29(22-15-16-40-18-22)34(27)23-5-3-2-4-6-23/h7-8,10-12,14-18,23,25H,2-6,9,13,19H2,1H3,(H,33,37)(H,35,36)/t25-/m0/s1
InChIKey
PTDXVDPDBJBLMS-VWLOTQADSA-N
Compound name
2-[4-[(3S)-3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-4-methoxy-4-oxobutyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.2319 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.23918 229.0
[M+Na]+ 582.22112 229.1
[M-H]- 558.22462 239.0
[M+NH4]+ 577.26572 230.8
[M+K]+ 598.19506 227.5
[M+H-H2O]+ 542.22916 218.4
[M+HCOO]- 604.23010 241.9
[M+CH3COO]- 618.24575 250.5
[M+Na-2H]- 580.20657 223.2
[M]+ 559.23135 231.8
[M]- 559.23245 231.8
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.