PubChemLite - 1-[3-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4,6-dimethyl-benzimidazol-2-yl]amino]propyl]pyrrolidin-2-one (C23H29N5O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NCCCN4CCCC4=O)C)C

InChI

InChI=1S/C23H29N5O2/c1-15-12-16(2)22-19(13-15)28(14-18-20(29)8-7-17(3)25-18)23(26-22)24-9-5-11-27-10-4-6-21(27)30/h7-8,12-13,29H,4-6,9-11,14H2,1-3H3,(H,24,26)

InChIKey

FEHLXIIYGVFHCX-UHFFFAOYSA-N

Compound name

1-[3-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-2-yl]amino]propyl]pyrrolidin-2-one

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]+	408.23940	202.1
[M+Na]+	430.22134	210.8
[M-H]-	406.22484	207.7
[M+NH4]+	425.26594	211.6
[M+K]+	446.19528	203.5
[M+H-H2O]+	390.22938	191.6
[M+HCOO]-	452.23032	219.2
[M+CH3COO]-	466.24597	210.6
[M+Na-2H]-	428.20679	199.0
[M]+	407.23157	205.1
[M]-	407.23267	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.23940

202.1

[M+Na]+

430.22134

210.8

[M-H]-

406.22484

207.7

[M+NH4]+

425.26594

211.6

[M+K]+

446.19528

203.5

[M+H-H2O]+

390.22938

191.6

[M+HCOO]-

452.23032

219.2

[M+CH3COO]-

466.24597

210.6

[M+Na-2H]-

428.20679

199.0

[M]+

407.23157

205.1

[M]-

407.23267

205.1

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

1-[3-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4,6-dimethyl-benzimidazol-2-yl]amino]propyl]pyrrolidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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