PubChemLite - Schembl1495211 (C23H31N5O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NC4CCN(CC4)CCO)C)C

InChI

InChI=1S/C23H31N5O2/c1-15-12-16(2)22-20(13-15)28(14-19-21(30)5-4-17(3)24-19)23(26-22)25-18-6-8-27(9-7-18)10-11-29/h4-5,12-13,18,29-30H,6-11,14H2,1-3H3,(H,25,26)

InChIKey

IAKGSLKCBUKFOH-UHFFFAOYSA-N

Compound name

2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]-4,6-dimethylbenzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

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]+	410.25505	204.6
[M+Na]+	432.23699	211.9
[M-H]-	408.24049	207.9
[M+NH4]+	427.28159	211.4
[M+K]+	448.21093	204.0
[M+H-H2O]+	392.24503	193.3
[M+HCOO]-	454.24597	217.6
[M+CH3COO]-	468.26162	211.6
[M+Na-2H]-	430.22244	203.1
[M]+	409.24722	204.2
[M]-	409.24832	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.25505

204.6

[M+Na]+

432.23699

211.9

[M-H]-

408.24049

207.9

[M+NH4]+

427.28159

211.4

[M+K]+

448.21093

204.0

[M+H-H2O]+

392.24503

193.3

[M+HCOO]-

454.24597

217.6

[M+CH3COO]-

468.26162

211.6

[M+Na-2H]-

430.22244

203.1

[M]+

409.24722

204.2

[M]-

409.24832

204.2

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

Schembl1495211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe