PubChemLite - 150359-17-4 (C27H36N4O)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)N=NC2=C3CCCCC3=C(C=C2)NC[C@@H]4CCCN5[C@@H]4CCCC5

InChI

InChI=1S/C27H36N4O/c1-32-22-10-6-9-21(18-22)29-30-26-15-14-25(23-11-2-3-12-24(23)26)28-19-20-8-7-17-31-16-5-4-13-27(20)31/h6,9-10,14-15,18,20,27-28H,2-5,7-8,11-13,16-17,19H2,1H3/t20-,27+/m0/s1

InChIKey

UPYWFVPREKXCNH-CCLHPLFOSA-N

Compound name

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(3-methoxyphenyl)diazenyl]-5,6,7,8-tetrahydronaphthalen-1-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]+	433.29618	201.8
[M+Na]+	455.27812	201.2
[M-H]-	431.28162	210.5
[M+NH4]+	450.32272	210.8
[M+K]+	471.25206	195.4
[M+H-H2O]+	415.28616	188.0
[M+HCOO]-	477.28710	216.9
[M+CH3COO]-	491.30275	207.5
[M+Na-2H]-	453.26357	204.2
[M]+	432.28835	193.8
[M]-	432.28945	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.29618

201.8

[M+Na]+

455.27812

201.2

[M-H]-

431.28162

210.5

[M+NH4]+

450.32272

210.8

[M+K]+

471.25206

195.4

[M+H-H2O]+

415.28616

188.0

[M+HCOO]-

477.28710

216.9

[M+CH3COO]-

491.30275

207.5

[M+Na-2H]-

453.26357

204.2

[M]+

432.28835

193.8

[M]-

432.28945

193.8

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

150359-17-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe