CID 490782

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

Structural Information

Molecular Formula
C34H35N5O6S
SMILES
CC(=O)NC1=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/C34H35N5O6S/c1-21(40)35-34-37-26(20-46-34)17-25(15-22-7-10-28(11-8-22)45-19-31(41)42)36-33(43)23-9-12-30-29(16-23)38-32(24-13-14-44-18-24)39(30)27-5-3-2-4-6-27/h7-14,16,18,20,25,27H,2-6,15,17,19H2,1H3,(H,36,43)(H,41,42)(H,35,37,40)/t25-/m0/s1
InChIKey
BLQGPJBGUDECSH-VWLOTQADSA-N
Compound name
2-[4-[(2S)-3-(2-acetamido-1,3-thiazol-4-yl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.23083 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.23811 241.2
[M+Na]+ 664.22005 242.5
[M-H]- 640.22355 254.9
[M+NH4]+ 659.26465 241.3
[M+K]+ 680.19399 240.5
[M+H-H2O]+ 624.22809 233.1
[M+HCOO]- 686.22903 252.5
[M+CH3COO]- 700.24468 245.9
[M+Na-2H]- 662.20550 234.8
[M]+ 641.23028 246.9
[M]- 641.23138 246.9
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.