PubChemLite - Schembl4279638 (C30H36N6)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)CC4=CC=NC=C4)[C@H]5CCCC6=C5N=CC=C6

InChI

InChI=1S/C30H36N6/c1-34(28-12-4-8-25-9-5-15-32-30(25)28)22-29-33-26-10-2-3-11-27(26)36(29)21-24-7-6-18-35(20-24)19-23-13-16-31-17-14-23/h2-3,5,9-11,13-17,24,28H,4,6-8,12,18-22H2,1H3/t24-,28-/m0/s1

InChIKey

KSHLOXFXDIORRL-CUBQBAPOSA-N

Compound name

(8S)-N-methyl-N-[[1-[[(3S)-1-(pyridin-4-ylmethyl)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]+	481.30742	219.2
[M+Na]+	503.28936	221.8
[M-H]-	479.29286	225.7
[M+NH4]+	498.33396	222.0
[M+K]+	519.26330	212.5
[M+H-H2O]+	463.29740	202.4
[M+HCOO]-	525.29834	228.8
[M+CH3COO]-	539.31399	223.2
[M+Na-2H]-	501.27481	218.6
[M]+	480.29959	214.5
[M]-	480.30069	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.30742

219.2

[M+Na]+

503.28936

221.8

[M-H]-

479.29286

225.7

[M+NH4]+

498.33396

222.0

[M+K]+

519.26330

212.5

[M+H-H2O]+

463.29740

202.4

[M+HCOO]-

525.29834

228.8

[M+CH3COO]-

539.31399

223.2

[M+Na-2H]-

501.27481

218.6

[M]+

480.29959

214.5

[M]-

480.30069

214.5

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

Schembl4279638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe