PubChemLite - Schembl3994102 (C26H35N5O)

Structural Information

Molecular Formula

SMILES

CN1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(CCO)[C@H]4CCCC5=C4N=CC=C5

InChI

InChI=1S/C26H35N5O/c1-29-14-6-7-20(17-29)18-31-23-11-3-2-10-22(23)28-25(31)19-30(15-16-32)24-12-4-8-21-9-5-13-27-26(21)24/h2-3,5,9-11,13,20,24,32H,4,6-8,12,14-19H2,1H3/t20-,24-/m0/s1

InChIKey

JSIVRGPWVYZZRY-RDPSFJRHSA-N

Compound name

2-[[1-[[(3S)-1-methylpiperidin-3-yl]methyl]benzimidazol-2-yl]methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]ethanol

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]+	434.29143	207.5
[M+Na]+	456.27337	210.5
[M-H]-	432.27687	211.8
[M+NH4]+	451.31797	214.0
[M+K]+	472.24731	203.0
[M+H-H2O]+	416.28141	193.8
[M+HCOO]-	478.28235	218.0
[M+CH3COO]-	492.29800	212.8
[M+Na-2H]-	454.25882	206.9
[M]+	433.28360	203.9
[M]-	433.28470	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.29143

207.5

[M+Na]+

456.27337

210.5

[M-H]-

432.27687

211.8

[M+NH4]+

451.31797

214.0

[M+K]+

472.24731

203.0

[M+H-H2O]+

416.28141

193.8

[M+HCOO]-

478.28235

218.0

[M+CH3COO]-

492.29800

212.8

[M+Na-2H]-

454.25882

206.9

[M]+

433.28360

203.9

[M]-

433.28470

203.9

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

Schembl3994102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe