CID 490867

Chembl224272

Structural Information

Molecular Formula
C29H28N4O3S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C5=CSC=N5)N=C2C6=COC=C6
InChI
InChI=1S/C29H28N4O3S/c34-23-9-6-19(7-10-23)14-24(26-17-37-18-30-26)32-29(35)20-8-11-27-25(15-20)31-28(21-12-13-36-16-21)33(27)22-4-2-1-3-5-22/h6-13,15-18,22,24,34H,1-5,14H2,(H,32,35)/t24-/m0/s1
InChIKey
XXLLGUUTLDYNSS-DEOSSOPVSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(4-hydroxyphenyl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

512.18823 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.19551 215.0
[M+Na]+ 535.17745 221.2
[M-H]- 511.18095 229.1
[M+NH4]+ 530.22205 221.5
[M+K]+ 551.15139 216.3
[M+H-H2O]+ 495.18549 207.0
[M+HCOO]- 557.18643 228.5
[M+CH3COO]- 571.20208 222.9
[M+Na-2H]- 533.16290 209.8
[M]+ 512.18768 218.2
[M]- 512.18878 218.2
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.