PubChemLite - Schembl4934808 (C30H42N6)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@@H]1CN2CCC[C@@H](C2)CN3C4=CC=CC=C4N=C3CN(C)[C@H]5CCCC6=C5N=CC=C6

InChI

InChI=1S/C30H42N6/c1-33-17-8-12-25(33)21-35-18-7-9-23(19-35)20-36-27-14-4-3-13-26(27)32-29(36)22-34(2)28-15-5-10-24-11-6-16-31-30(24)28/h3-4,6,11,13-14,16,23,25,28H,5,7-10,12,15,17-22H2,1-2H3/t23-,25+,28-/m0/s1

InChIKey

ICASOSHOAZDLCQ-CKOJHNACSA-N

Compound name

(8S)-N-methyl-N-[[1-[[(3S)-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-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]+	487.35438	221.8
[M+Na]+	509.33632	223.3
[M-H]-	485.33982	228.8
[M+NH4]+	504.38092	226.8
[M+K]+	525.31026	215.2
[M+H-H2O]+	469.34436	206.5
[M+HCOO]-	531.34530	230.0
[M+CH3COO]-	545.36095	225.7
[M+Na-2H]-	507.32177	214.9
[M]+	486.34655	216.2
[M]-	486.34765	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.35438

221.8

[M+Na]+

509.33632

223.3

[M-H]-

485.33982

228.8

[M+NH4]+

504.38092

226.8

[M+K]+

525.31026

215.2

[M+H-H2O]+

469.34436

206.5

[M+HCOO]-

531.34530

230.0

[M+CH3COO]-

545.36095

225.7

[M+Na-2H]-

507.32177

214.9

[M]+

486.34655

216.2

[M]-

486.34765

216.2

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

Schembl4934808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe