PubChemLite - 1-piperidineacetic acid, 4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4,6-dimethyl-1h-benzimidazol-2-yl]amino]-, ethyl ester (C25H33N5O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1CCC(CC1)NC2=NC3=C(C=C(C=C3N2CC4=C(C=CC(=N4)C)O)C)C

InChI

InChI=1S/C25H33N5O3/c1-5-33-23(32)15-29-10-8-19(9-11-29)27-25-28-24-17(3)12-16(2)13-21(24)30(25)14-20-22(31)7-6-18(4)26-20/h6-7,12-13,19,31H,5,8-11,14-15H2,1-4H3,(H,27,28)

InChIKey

HXUJZEXMXPTXBU-UHFFFAOYSA-N

Compound name

ethyl 2-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-2-yl]amino]piperidin-1-yl]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]+	452.26561	214.9
[M+Na]+	474.24755	221.3
[M-H]-	450.25105	219.3
[M+NH4]+	469.29215	220.3
[M+K]+	490.22149	214.6
[M+H-H2O]+	434.25559	202.9
[M+HCOO]-	496.25653	228.0
[M+CH3COO]-	510.27218	236.6
[M+Na-2H]-	472.23300	211.8
[M]+	451.25778	216.8
[M]-	451.25888	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.26561

214.9

[M+Na]+

474.24755

221.3

[M-H]-

450.25105

219.3

[M+NH4]+

469.29215

220.3

[M+K]+

490.22149

214.6

[M+H-H2O]+

434.25559

202.9

[M+HCOO]-

496.25653

228.0

[M+CH3COO]-

510.27218

236.6

[M+Na-2H]-

472.23300

211.8

[M]+

451.25778

216.8

[M]-

451.25888

216.8

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

1-piperidineacetic 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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