PubChemLite - Chembl389973 (C26H36N6O)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCN4CCCC4)CC5=C(C=CC(=N5)C)O

InChI

InChI=1S/C26H36N6O/c1-19-6-5-7-23-25(19)29-26(32(23)18-22-24(33)9-8-20(2)27-22)28-21-10-14-31(15-11-21)17-16-30-12-3-4-13-30/h5-9,21,33H,3-4,10-18H2,1-2H3,(H,28,29)

InChIKey

WVUGWEAHJZJKDW-UHFFFAOYSA-N

Compound name

6-methyl-2-[[4-methyl-2-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]pyridin-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]+	449.30235	211.7
[M+Na]+	471.28429	216.2
[M-H]-	447.28779	217.4
[M+NH4]+	466.32889	217.0
[M+K]+	487.25823	207.9
[M+H-H2O]+	431.29233	198.6
[M+HCOO]-	493.29327	223.0
[M+CH3COO]-	507.30892	217.2
[M+Na-2H]-	469.26974	206.6
[M]+	448.29452	208.2
[M]-	448.29562	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.30235

211.7

[M+Na]+

471.28429

216.2

[M-H]-

447.28779

217.4

[M+NH4]+

466.32889

217.0

[M+K]+

487.25823

207.9

[M+H-H2O]+

431.29233

198.6

[M+HCOO]-

493.29327

223.0

[M+CH3COO]-

507.30892

217.2

[M+Na-2H]-

469.26974

206.6

[M]+

448.29452

208.2

[M]-

448.29562

208.2

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

Chembl389973

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe