CID 490788

Schembl5108744

Structural Information

Molecular Formula
C31H30N4O5S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)OCC(=O)O)C5=CSC=N5)N=C2C6=COC=C6
InChI
InChI=1S/C31H30N4O5S/c36-29(37)17-40-24-9-6-20(7-10-24)14-25(27-18-41-19-32-27)34-31(38)21-8-11-28-26(15-21)33-30(22-12-13-39-16-22)35(28)23-4-2-1-3-5-23/h6-13,15-16,18-19,23,25H,1-5,14,17H2,(H,34,38)(H,36,37)/t25-/m0/s1
InChIKey
QJKIUDCCKXPFHD-VWLOTQADSA-N
Compound name
2-[4-[(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(1,3-thiazol-4-yl)ethyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

570.19366 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.20094 226.6
[M+Na]+ 593.18288 230.5
[M-H]- 569.18638 240.4
[M+NH4]+ 588.22748 230.1
[M+K]+ 609.15682 227.3
[M+H-H2O]+ 553.19092 218.5
[M+HCOO]- 615.19186 238.7
[M+CH3COO]- 629.20751 233.1
[M+Na-2H]- 591.16833 220.6
[M]+ 570.19311 231.6
[M]- 570.19421 231.6
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.