CID 490863

Chembl221711

Structural Information

Molecular Formula
C31H31N5O4S
SMILES
CC(=O)NC1=NC(=CS1)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C31H31N5O4S/c1-19(37)32-31-35-27(18-41-31)25(15-20-7-10-24(38)11-8-20)34-30(39)21-9-12-28-26(16-21)33-29(22-13-14-40-17-22)36(28)23-5-3-2-4-6-23/h7-14,16-18,23,25,38H,2-6,15H2,1H3,(H,34,39)(H,32,35,37)/t25-/m0/s1
InChIKey
TXSGZWQLRFNDPJ-VWLOTQADSA-N
Compound name
N-[(1S)-1-(2-acetamido-1,3-thiazol-4-yl)-2-(4-hydroxyphenyl)ethyl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

569.20966 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.21694 227.1
[M+Na]+ 592.19888 231.3
[M-H]- 568.20238 241.3
[M+NH4]+ 587.24348 230.8
[M+K]+ 608.17282 227.4
[M+H-H2O]+ 552.20692 219.1
[M+HCOO]- 614.20786 240.1
[M+CH3COO]- 628.22351 233.6
[M+Na-2H]- 590.18433 221.6
[M]+ 569.20911 230.8
[M]- 569.21021 230.8
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.