PubChemLite - Schembl4936303 (C30H38N6)

Structural Information

Molecular Formula

SMILES

CN1C=CC=C1CN2CCC[C@@H](C2)CN3C4=CC=CC=C4N=C3CN(C)[C@H]5CCCC6=C5N=CC=C6

InChI

InChI=1S/C30H38N6/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/h3-4,6,8,11-14,16-17,23,28H,5,7,9-10,15,18-22H2,1-2H3/t23-,28-/m0/s1

InChIKey

RENDHKOGMOAKFH-FIPFOOKPSA-N

Compound name

(8S)-N-methyl-N-[[1-[[(3S)-1-[(1-methylpyrrol-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]+	483.32308	220.1
[M+Na]+	505.30502	223.6
[M-H]-	481.30852	228.1
[M+NH4]+	500.34962	225.5
[M+K]+	521.27896	215.1
[M+H-H2O]+	465.31306	205.0
[M+HCOO]-	527.31400	231.1
[M+CH3COO]-	541.32965	225.1
[M+Na-2H]-	503.29047	215.4
[M]+	482.31525	217.3
[M]-	482.31635	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.32308

220.1

[M+Na]+

505.30502

223.6

[M-H]-

481.30852

228.1

[M+NH4]+

500.34962

225.5

[M+K]+

521.27896

215.1

[M+H-H2O]+

465.31306

205.0

[M+HCOO]-

527.31400

231.1

[M+CH3COO]-

541.32965

225.1

[M+Na-2H]-

503.29047

215.4

[M]+

482.31525

217.3

[M]-

482.31635

217.3

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

Schembl4936303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe