478252-82-3 (C27H26N6O3)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C)/C5=CC=C(C=C5)OC

InChI

InChI=1S/C27H26N6O3/c1-17(18-12-14-21(36-4)15-13-18)29-30-26-28-24-23(25(34)32(3)27(35)31(24)2)33(26)16-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16H2,1-4H3,(H,28,30)/b29-17+

InChIKey

VTWUOAPTBDHTIC-STBIYBPSSA-N

Compound name

8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

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]+	483.213906	221.5
[M+Na]+	505.195848	232.1
[M-H]-	481.199354	230.8
[M+NH4]+	500.240453	227.4
[M+K]+	521.169788	224.5
[M+H-H2O]+	465.203890	208.2
[M+HCOO]-	527.204831	241.5
[M+CH3COO]-	541.220481	229.8
[M+Na-2H]-	503.181296	223.8
[M]+	482.20608142	228.4
[M]-	482.20717858	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.213906

221.5

[M+Na]+

505.195848

232.1

[M-H]-

481.199354

230.8

[M+NH4]+

500.240453

227.4

[M+K]+

521.169788

224.5

[M+H-H2O]+

465.203890

208.2

[M+HCOO]-

527.204831

241.5

[M+CH3COO]-

541.220481

229.8

[M+Na-2H]-

503.181296

223.8

[M]+

482.20608142

228.4

[M]-

482.20717858

228.4

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

478252-82-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe