CID 491206

Chembl376487

Structural Information

Molecular Formula
C31H29N5O3S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C6=CSC=N6)N=C2C7=COC=C7
InChI
InChI=1S/C31H29N5O3S/c37-23-7-8-25-24(14-23)21(15-32-25)13-26(28-17-40-18-33-28)35-31(38)19-6-9-29-27(12-19)34-30(20-10-11-39-16-20)36(29)22-4-2-1-3-5-22/h6-12,14-18,22,26,32,37H,1-5,13H2,(H,35,38)/t26-/m0/s1
InChIKey
ZUDPNSAXFSEWCD-SANMLTNESA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

551.1991 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.20638 216.3
[M+Na]+ 574.18832 223.7
[M-H]- 550.19182 230.8
[M+NH4]+ 569.23292 222.6
[M+K]+ 590.16226 219.1
[M+H-H2O]+ 534.19636 210.6
[M+HCOO]- 596.19730 228.8
[M+CH3COO]- 610.21295 224.2
[M+Na-2H]- 572.17377 210.0
[M]+ 551.19855 221.3
[M]- 551.19965 221.3
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.