PubChemLite - Benzoic acid, 4-[3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methyl-1h-benzimidazol-2-yl]amino]-1-piperidinyl]propoxy]-, ethyl ester (C32H39N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCN2CCC(CC2)NC3=NC4=C(C=CC=C4N3CC5=C(C=CC(=N5)C)O)C

InChI

InChI=1S/C32H39N5O4/c1-4-40-31(39)24-10-12-26(13-11-24)41-20-6-17-36-18-15-25(16-19-36)34-32-35-30-22(2)7-5-8-28(30)37(32)21-27-29(38)14-9-23(3)33-27/h5,7-14,25,38H,4,6,15-21H2,1-3H3,(H,34,35)

InChIKey

MLCQOEHOCSDZIS-UHFFFAOYSA-N

Compound name

ethyl 4-[3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propoxy]benzoate

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]+	558.30751	239.1
[M+Na]+	580.28945	242.6
[M-H]-	556.29295	245.6
[M+NH4]+	575.33405	238.9
[M+K]+	596.26339	235.3
[M+H-H2O]+	540.29749	224.6
[M+HCOO]-	602.29843	250.7
[M+CH3COO]-	616.31408	242.9
[M+Na-2H]-	578.27490	235.2
[M]+	557.29968	241.4
[M]-	557.30078	241.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.30751

239.1

[M+Na]+

580.28945

242.6

[M-H]-

556.29295

245.6

[M+NH4]+

575.33405

238.9

[M+K]+

596.26339

235.3

[M+H-H2O]+

540.29749

224.6

[M+HCOO]-

602.29843

250.7

[M+CH3COO]-

616.31408

242.9

[M+Na-2H]-

578.27490

235.2

[M]+

557.29968

241.4

[M]-

557.30078

241.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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