PubChemLite - Schembl4932506 (C28H34N6S)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1C[C@H]3CCCN(C3)CC4=NC=CS4)[C@H]5CCCC6=C5N=CC=C6

InChI

InChI=1S/C28H34N6S/c1-32(25-12-4-8-22-9-5-13-30-28(22)25)19-26-31-23-10-2-3-11-24(23)34(26)18-21-7-6-15-33(17-21)20-27-29-14-16-35-27/h2-3,5,9-11,13-14,16,21,25H,4,6-8,12,15,17-20H2,1H3/t21-,25-/m0/s1

InChIKey

JRXTWPLHXHGEEV-OFVILXPXSA-N

Compound name

(8S)-N-methyl-N-[[1-[[(3S)-1-(1,3-thiazol-2-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]+	487.26384	213.5
[M+Na]+	509.24578	218.7
[M-H]-	485.24928	221.8
[M+NH4]+	504.29038	219.9
[M+K]+	525.21972	210.8
[M+H-H2O]+	469.25382	201.0
[M+HCOO]-	531.25476	221.7
[M+CH3COO]-	545.27041	219.4
[M+Na-2H]-	507.23123	209.5
[M]+	486.25601	212.9
[M]-	486.25711	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26384

213.5

[M+Na]+

509.24578

218.7

[M-H]-

485.24928

221.8

[M+NH4]+

504.29038

219.9

[M+K]+

525.21972

210.8

[M+H-H2O]+

469.25382

201.0

[M+HCOO]-

531.25476

221.7

[M+CH3COO]-

545.27041

219.4

[M+Na-2H]-

507.23123

209.5

[M]+

486.25601

212.9

[M]-

486.25711

212.9

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

Schembl4932506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe