CID 491278

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

Structural Information

Molecular Formula
C32H33N5O5S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)OCC(=O)O)CC5=CSC(=N5)N)N=C2C6=COC=C6
InChI
InChI=1S/C32H33N5O5S/c33-32-35-24(19-43-32)16-23(14-20-6-9-26(10-7-20)42-18-29(38)39)34-31(40)21-8-11-28-27(15-21)36-30(22-12-13-41-17-22)37(28)25-4-2-1-3-5-25/h6-13,15,17,19,23,25H,1-5,14,16,18H2,(H2,33,35)(H,34,40)(H,38,39)/t23-/m0/s1
InChIKey
QVFJFKCEXZPVBM-QHCPKHFHSA-N
Compound name
2-[4-[(2S)-3-(2-amino-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

599.2202 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.22748 231.6
[M+Na]+ 622.20942 234.6
[M-H]- 598.21292 245.1
[M+NH4]+ 617.25402 233.5
[M+K]+ 638.18336 231.3
[M+H-H2O]+ 582.21746 223.5
[M+HCOO]- 644.21840 243.7
[M+CH3COO]- 658.23405 237.2
[M+Na-2H]- 620.19487 225.5
[M]+ 599.21965 235.9
[M]- 599.22075 235.9
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.