CID 490769

Chembl222611

Structural Information

Molecular Formula
C32H31N5O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)NC5=CN=CC=C5)N=C2C6=COC=C6
InChI
InChI=1S/C32H31N5O4/c38-26-11-8-21(9-12-26)17-28(32(40)34-24-5-4-15-33-19-24)36-31(39)22-10-13-29-27(18-22)35-30(23-14-16-41-20-23)37(29)25-6-2-1-3-7-25/h4-5,8-16,18-20,25,28,38H,1-3,6-7,17H2,(H,34,40)(H,36,39)/t28-/m0/s1
InChIKey
TZGRLBZVGUILBK-NDEPHWFRSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pyridin-3-ylamino)propan-2-yl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

549.2376 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24488 222.8
[M+Na]+ 572.22682 223.7
[M-H]- 548.23032 234.7
[M+NH4]+ 567.27142 223.3
[M+K]+ 588.20076 219.0
[M+H-H2O]+ 532.23486 210.5
[M+HCOO]- 594.23580 236.6
[M+CH3COO]- 608.25145 227.6
[M+Na-2H]- 570.21227 220.1
[M]+ 549.23705 220.5
[M]- 549.23815 220.5
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.