CID 490780

2-[4-[(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(2-methylthiazol-4-yl)propyl]phenoxy]acetic acid

Structural Information

Molecular Formula
C33H34N4O5S
SMILES
CC1=NC(=CS1)C[C@H](CC2=CC=C(C=C2)OCC(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C33H34N4O5S/c1-21-34-26(20-43-21)17-25(15-22-7-10-28(11-8-22)42-19-31(38)39)35-33(40)23-9-12-30-29(16-23)36-32(24-13-14-41-18-24)37(30)27-5-3-2-4-6-27/h7-14,16,18,20,25,27H,2-6,15,17,19H2,1H3,(H,35,40)(H,38,39)/t25-/m0/s1
InChIKey
SXJNDYOOLYFPIG-VWLOTQADSA-N
Compound name
2-[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)propyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.225 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.23228 235.9
[M+Na]+ 621.21422 239.5
[M-H]- 597.21772 249.7
[M+NH4]+ 616.25882 238.4
[M+K]+ 637.18816 236.1
[M+H-H2O]+ 581.22226 227.7
[M+HCOO]- 643.22320 247.2
[M+CH3COO]- 657.23885 241.7
[M+Na-2H]- 619.19967 228.3
[M]+ 598.22445 241.8
[M]- 598.22555 241.8
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.