PubChemLite - Purmorphamine (C31H32N6O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C=NC3=C(N=C(N=C32)OC4=CC=CC5=CC=CC=C54)NC6=CC=C(C=C6)N7CCOCC7

InChI

InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)

InChIKey

FYBHCRQFSFYWPY-UHFFFAOYSA-N

Compound name

9-cyclohexyl-N-(4-morpholin-4-ylphenyl)-2-naphthalen-1-yloxypurin-6-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]+	521.26595	221.6
[M+Na]+	543.24789	224.6
[M-H]-	519.25139	230.6
[M+NH4]+	538.29249	220.3
[M+K]+	559.22183	216.3
[M+H-H2O]+	503.25593	204.3
[M+HCOO]-	565.25687	229.4
[M+CH3COO]-	579.27252	225.1
[M+Na-2H]-	541.23334	221.8
[M]+	520.25812	215.6
[M]-	520.25922	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.26595

221.6

[M+Na]+

543.24789

224.6

[M-H]-

519.25139

230.6

[M+NH4]+

538.29249

220.3

[M+K]+

559.22183

216.3

[M+H-H2O]+

503.25593

204.3

[M+HCOO]-

565.25687

229.4

[M+CH3COO]-

579.27252

225.1

[M+Na-2H]-

541.23334

221.8

[M]+

520.25812

215.6

[M]-

520.25922

215.6

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

Purmorphamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe