PubChemLite - Benzenepropanoic acid, 4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4,6-dimethyl-1h-benzimidazol-2-yl]amino]-, ethyl ester (C27H30N4O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3N2CC4=C(C=CC(=N4)C)O)C)C

InChI

InChI=1S/C27H30N4O3/c1-5-34-25(33)13-9-20-7-10-21(11-8-20)29-27-30-26-18(3)14-17(2)15-23(26)31(27)16-22-24(32)12-6-19(4)28-22/h6-8,10-12,14-15,32H,5,9,13,16H2,1-4H3,(H,29,30)

InChIKey

CVAKMSWBKZXYQJ-UHFFFAOYSA-N

Compound name

ethyl 3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-2-yl]amino]phenyl]propanoate

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]+	459.23906	216.9
[M+Na]+	481.22100	225.3
[M-H]-	457.22450	223.5
[M+NH4]+	476.26560	223.6
[M+K]+	497.19494	218.1
[M+H-H2O]+	441.22904	205.2
[M+HCOO]-	503.22998	234.8
[M+CH3COO]-	517.24563	238.4
[M+Na-2H]-	479.20645	215.7
[M]+	458.23123	223.1
[M]-	458.23233	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23906

216.9

[M+Na]+

481.22100

225.3

[M-H]-

457.22450

223.5

[M+NH4]+

476.26560

223.6

[M+K]+

497.19494

218.1

[M+H-H2O]+

441.22904

205.2

[M+HCOO]-

503.22998

234.8

[M+CH3COO]-

517.24563

238.4

[M+Na-2H]-

479.20645

215.7

[M]+

458.23123

223.1

[M]-

458.23233

223.1

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

Benzenepropanoic acid, 4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4,6-dimethyl-1h-benzimidazol-2-yl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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