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]+	410.255046	204.6
[M+Na]+	432.236988	211.9
[M-H]-	408.240494	207.9
[M+NH4]+	427.281593	211.4
[M+K]+	448.210928	204.0
[M+H-H2O]+	392.245030	193.3
[M+HCOO]-	454.245971	217.6
[M+CH3COO]-	468.261621	211.6
[M+Na-2H]-	430.222436	203.1
[M]+	409.24722142	204.2
[M]-	409.24831858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.255046

204.6

[M+Na]+

432.236988

211.9

[M-H]-

408.240494

207.9

[M+NH4]+

427.281593

211.4

[M+K]+

448.210928

204.0

[M+H-H2O]+

392.245030

193.3

[M+HCOO]-

454.245971

217.6

[M+CH3COO]-

468.261621

211.6

[M+Na-2H]-

430.222436

203.1

[M]+

409.24722142

204.2

[M]-

409.24831858

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