PubChemLite - 1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]-1h-benzimidazol-5-yl pivalate (C22H24N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OC1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CCCO

InChI

InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)

InChIKey

CEAYRKIZESVQSN-UHFFFAOYSA-N

Compound name

[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

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]+	441.17688	202.8
[M+Na]+	463.15882	207.2
[M-H]-	439.16232	207.3
[M+NH4]+	458.20342	210.1
[M+K]+	479.13276	199.9
[M+H-H2O]+	423.16686	198.1
[M+HCOO]-	485.16780	221.5
[M+CH3COO]-	499.18345	223.4
[M+Na-2H]-	461.14427	208.0
[M]+	440.16905	205.9
[M]-	440.17015	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.17688

202.8

[M+Na]+

463.15882

207.2

[M-H]-

439.16232

207.3

[M+NH4]+

458.20342

210.1

[M+K]+

479.13276

199.9

[M+H-H2O]+

423.16686

198.1

[M+HCOO]-

485.16780

221.5

[M+CH3COO]-

499.18345

223.4

[M+Na-2H]-

461.14427

208.0

[M]+

440.16905

205.9

[M]-

440.17015

205.9

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

1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]-1h-benzimidazol-5-yl pivalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe