PubChemLite - Schembl5123626 (C31H42N6O2)

Structural Information

Molecular Formula

SMILES

CCOCCOC(C1=CC=CC2=C1N=CC=C2)N3C4=CC=CC=C4N=C3NC5CCN(CC5)CC(C(C)C)N

InChI

InChI=1S/C31H42N6O2/c1-4-38-19-20-39-30(25-11-7-9-23-10-8-16-33-29(23)25)37-28-13-6-5-12-27(28)35-31(37)34-24-14-17-36(18-15-24)21-26(32)22(2)3/h5-13,16,22,24,26,30H,4,14-15,17-21,32H2,1-3H3,(H,34,35)

InChIKey

LKKGKEYSXWPOQV-UHFFFAOYSA-N

Compound name

N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[2-ethoxyethoxy(quinolin-8-yl)methyl]benzimidazol-2-amine

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]+	531.34418	228.8
[M+Na]+	553.32612	229.4
[M-H]-	529.32962	232.9
[M+NH4]+	548.37072	230.6
[M+K]+	569.30006	222.9
[M+H-H2O]+	513.33416	215.0
[M+HCOO]-	575.33510	239.0
[M+CH3COO]-	589.35075	232.1
[M+Na-2H]-	551.31157	226.8
[M]+	530.33635	228.4
[M]-	530.33745	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.34418

228.8

[M+Na]+

553.32612

229.4

[M-H]-

529.32962

232.9

[M+NH4]+

548.37072

230.6

[M+K]+

569.30006

222.9

[M+H-H2O]+

513.33416

215.0

[M+HCOO]-

575.33510

239.0

[M+CH3COO]-

589.35075

232.1

[M+Na-2H]-

551.31157

226.8

[M]+

530.33635

228.4

[M]-

530.33745

228.4

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

Schembl5123626

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe