PubChemLite - Chembl575861 (C24H32N4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)N=NC2=CC=CC=C2)NC[C@@H]3CCCN4[C@@H]3CCCC4

InChI

InChI=1S/C24H32N4/c1-18-19(2)23(27-26-21-10-4-3-5-11-21)14-13-22(18)25-17-20-9-8-16-28-15-7-6-12-24(20)28/h3-5,10-11,13-14,20,24-25H,6-9,12,15-17H2,1-2H3/t20-,24+/m0/s1

InChIKey

CGGFYAGPICIPSC-GBXCKJPGSA-N

Compound name

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethyl-4-phenyldiazenylaniline

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]+	377.26998	192.5
[M+Na]+	399.25192	194.4
[M-H]-	375.25542	201.9
[M+NH4]+	394.29652	203.7
[M+K]+	415.22586	188.7
[M+H-H2O]+	359.25996	180.0
[M+HCOO]-	421.26090	211.9
[M+CH3COO]-	435.27655	200.3
[M+Na-2H]-	397.23737	195.2
[M]+	376.26215	186.6
[M]-	376.26325	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.26998

192.5

[M+Na]+

399.25192

194.4

[M-H]-

375.25542

201.9

[M+NH4]+

394.29652

203.7

[M+K]+

415.22586

188.7

[M+H-H2O]+

359.25996

180.0

[M+HCOO]-

421.26090

211.9

[M+CH3COO]-

435.27655

200.3

[M+Na-2H]-

397.23737

195.2

[M]+

376.26215

186.6

[M]-

376.26325

186.6

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

Chembl575861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe