PubChemLite - Acetic acid, [2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methyl-1h-benzimidazol-2-yl]amino]-1-piperidinyl]ethoxy]-, ethyl ester (C26H35N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COCCN1CCC(CC1)NC2=NC3=C(C=CC=C3N2CC4=C(C=CC(=N4)C)O)C

InChI

InChI=1S/C26H35N5O4/c1-4-35-24(33)17-34-15-14-30-12-10-20(11-13-30)28-26-29-25-18(2)6-5-7-22(25)31(26)16-21-23(32)9-8-19(3)27-21/h5-9,20,32H,4,10-17H2,1-3H3,(H,28,29)

InChIKey

ACVGEUFZFZBLPR-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]ethoxy]acetate

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]+	482.27618	219.6
[M+Na]+	504.25812	224.2
[M-H]-	480.26162	223.3
[M+NH4]+	499.30272	223.2
[M+K]+	520.23206	218.2
[M+H-H2O]+	464.26616	207.0
[M+HCOO]-	526.26710	232.5
[M+CH3COO]-	540.28275	240.2
[M+Na-2H]-	502.24357	217.1
[M]+	481.26835	222.6
[M]-	481.26945	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.27618

219.6

[M+Na]+

504.25812

224.2

[M-H]-

480.26162

223.3

[M+NH4]+

499.30272

223.2

[M+K]+

520.23206

218.2

[M+H-H2O]+

464.26616

207.0

[M+HCOO]-

526.26710

232.5

[M+CH3COO]-

540.28275

240.2

[M+Na-2H]-

502.24357

217.1

[M]+

481.26835

222.6

[M]-

481.26945

222.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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