PubChemLite - Chembl242671 (C23H30N6O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H30N6O2/c1-15-4-3-5-19-22(15)27-23(29(19)14-18-20(30)7-6-16(2)25-18)26-17-8-11-28(12-9-17)13-10-21(24)31/h3-7,17,30H,8-14H2,1-2H3,(H2,24,31)(H,26,27)

InChIKey

PIKOEUWGSVTIKC-UHFFFAOYSA-N

Compound name

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

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]+	423.25028	204.8
[M+Na]+	445.23222	210.7
[M-H]-	421.23572	208.8
[M+NH4]+	440.27682	210.7
[M+K]+	461.20616	203.4
[M+H-H2O]+	405.24026	193.1
[M+HCOO]-	467.24120	219.0
[M+CH3COO]-	481.25685	211.3
[M+Na-2H]-	443.21767	203.5
[M]+	422.24245	203.0
[M]-	422.24355	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.25028

204.8

[M+Na]+

445.23222

210.7

[M-H]-

421.23572

208.8

[M+NH4]+

440.27682

210.7

[M+K]+

461.20616

203.4

[M+H-H2O]+

405.24026

193.1

[M+HCOO]-

467.24120

219.0

[M+CH3COO]-

481.25685

211.3

[M+Na-2H]-

443.21767

203.5

[M]+

422.24245

203.0

[M]-

422.24355

203.0

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

Chembl242671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe