CID 54689035

Phenprocoumon, benzimid-ch2nhco deriv.

Structural Information

Molecular Formula
C27H23N3O4
SMILES
CCC(C1=CC(=CC=C1)C(=O)NCC2=NC3=CC=CC=C3N2)C4=C(C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C27H23N3O4/c1-2-18(24-25(31)19-10-3-6-13-22(19)34-27(24)33)16-8-7-9-17(14-16)26(32)28-15-23-29-20-11-4-5-12-21(20)30-23/h3-14,18,31H,2,15H2,1H3,(H,28,32)(H,29,30)
InChIKey
WTQVSVUYWWAYEA-UHFFFAOYSA-N
Compound name
N-(1H-benzimidazol-2-ylmethyl)-3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

453.16885 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17613 209.0
[M+Na]+ 476.15807 216.3
[M-H]- 452.16157 216.7
[M+NH4]+ 471.20267 215.0
[M+K]+ 492.13201 210.1
[M+H-H2O]+ 436.16611 198.1
[M+HCOO]- 498.16705 224.7
[M+CH3COO]- 512.18270 216.7
[M+Na-2H]- 474.14352 211.1
[M]+ 453.16830 211.5
[M]- 453.16940 211.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe