PubChemLite - Schembl4935804 (C28H40N6)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(C)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C28H40N6/c1-31(2)17-18-33-16-8-9-22(19-33)20-34-25-13-5-4-12-24(25)30-27(34)21-32(3)26-14-6-10-23-11-7-15-29-28(23)26/h4-5,7,11-13,15,22,26H,6,8-10,14,16-21H2,1-3H3/t22-,26-/m0/s1

InChIKey

ITBGCVICESLOAL-NVQXNPDNSA-N

Compound name

(8S)-N-[[1-[[(3S)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]methyl]benzimidazol-2-yl]methyl]-N-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]+	461.33873	215.9
[M+Na]+	483.32067	217.7
[M-H]-	459.32417	222.3
[M+NH4]+	478.36527	222.2
[M+K]+	499.29461	211.2
[M+H-H2O]+	443.32871	201.1
[M+HCOO]-	505.32965	228.4
[M+CH3COO]-	519.34530	221.0
[M+Na-2H]-	481.30612	214.7
[M]+	460.33090	213.8
[M]-	460.33200	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.33873

215.9

[M+Na]+

483.32067

217.7

[M-H]-

459.32417

222.3

[M+NH4]+

478.36527

222.2

[M+K]+

499.29461

211.2

[M+H-H2O]+

443.32871

201.1

[M+HCOO]-

505.32965

228.4

[M+CH3COO]-

519.34530

221.0

[M+Na-2H]-

481.30612

214.7

[M]+

460.33090

213.8

[M]-

460.33200

213.8

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

Schembl4935804

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe