PubChemLite - Acetic acid, [2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methyl-1h-benzimidazol-2-yl]amino]-1-piperidinyl]ethoxy]-, methyl ester (C25H33N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCOCC(=O)OC)CC4=C(C=CC(=N4)C)O

InChI

InChI=1S/C25H33N5O4/c1-17-5-4-6-21-24(17)28-25(30(21)15-20-22(31)8-7-18(2)26-20)27-19-9-11-29(12-10-19)13-14-34-16-23(32)33-3/h4-8,19,31H,9-16H2,1-3H3,(H,27,28)

InChIKey

HCIOZXKYSIKJCG-UHFFFAOYSA-N

Compound name

methyl 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]+	468.26055	215.5
[M+Na]+	490.24249	220.6
[M-H]-	466.24599	219.4
[M+NH4]+	485.28709	219.7
[M+K]+	506.21643	214.7
[M+H-H2O]+	450.25053	203.1
[M+HCOO]-	512.25147	228.7
[M+CH3COO]-	526.26712	237.4
[M+Na-2H]-	488.22794	213.5
[M]+	467.25272	218.2
[M]-	467.25382	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26055

215.5

[M+Na]+

490.24249

220.6

[M-H]-

466.24599

219.4

[M+NH4]+

485.28709

219.7

[M+K]+

506.21643

214.7

[M+H-H2O]+

450.25053

203.1

[M+HCOO]-

512.25147

228.7

[M+CH3COO]-

526.26712

237.4

[M+Na-2H]-

488.22794

213.5

[M]+

467.25272

218.2

[M]-

467.25382

218.2

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]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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