PubChemLite - Chembl381348 (C29H33N4O4P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C1=CC=C(C=C1)CN2C3=CC=CC=C3N(C2=O)CC4=NC5=CC=CC=C5N4CCC(C)C)O

InChI

InChI=1S/C29H33N4O4P/c1-4-37-38(35,36)23-15-13-22(14-16-23)19-32-26-11-7-8-12-27(26)33(29(32)34)20-28-30-24-9-5-6-10-25(24)31(28)18-17-21(2)3/h5-16,21H,4,17-20H2,1-3H3,(H,35,36)

InChIKey

HPGBPRMDHKFFOX-UHFFFAOYSA-N

Compound name

ethoxy-[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]phosphinic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	533.23122	233.8
[M+Na]+	555.21316	241.0
[M-H]-	531.21666	239.3
[M+NH4]+	550.25776	238.7
[M+K]+	571.18710	234.9
[M+H-H2O]+	515.22120	220.0
[M+HCOO]-	577.22214	253.2
[M+CH3COO]-	591.23779	246.9
[M+Na-2H]-	553.19861	228.9
[M]+	532.22339	241.7
[M]-	532.22449	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23122

233.8

[M+Na]+

555.21316

241.0

[M-H]-

531.21666

239.3

[M+NH4]+

550.25776

238.7

[M+K]+

571.18710

234.9

[M+H-H2O]+

515.22120

220.0

[M+HCOO]-

577.22214

253.2

[M+CH3COO]-

591.23779

246.9

[M+Na-2H]-

553.19861

228.9

[M]+

532.22339

241.7

[M]-

532.22449

241.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl381348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe