332103-83-0 (C21H28N6O6)

Structural Information

Molecular Formula

SMILES

CC(C)OCC(CN1C2=C(N=C1N/N=C/C3=CC(=C(C=C3)OC)OC)N(C(=O)NC2=O)C)O

InChI

InChI=1S/C21H28N6O6/c1-12(2)33-11-14(28)10-27-17-18(26(3)21(30)24-19(17)29)23-20(27)25-22-9-13-6-7-15(31-4)16(8-13)32-5/h6-9,12,14,28H,10-11H2,1-5H3,(H,23,25)(H,24,29,30)/b22-9+

InChIKey

ONWKVRZKCQSZOK-LSFURLLWSA-N

Compound name

8-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-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]+	461.214306	208.3
[M+Na]+	483.196248	216.5
[M-H]-	459.199754	211.3
[M+NH4]+	478.240853	213.4
[M+K]+	499.170188	212.7
[M+H-H2O]+	443.204290	197.7
[M+HCOO]-	505.205231	226.7
[M+CH3COO]-	519.220881	239.7
[M+Na-2H]-	481.181696	208.5
[M]+	460.20648142	217.1
[M]-	460.20757858	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.214306

208.3

[M+Na]+

483.196248

216.5

[M-H]-

459.199754

211.3

[M+NH4]+

478.240853

213.4

[M+K]+

499.170188

212.7

[M+H-H2O]+

443.204290

197.7

[M+HCOO]-

505.205231

226.7

[M+CH3COO]-

519.220881

239.7

[M+Na-2H]-

481.181696

208.5

[M]+

460.20648142

217.1

[M]-

460.20757858

217.1

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

332103-83-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe