PubChemLite - 683790-63-8 (C23H25N7O5)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C/C3=CN=CC=C3)CC(COC4=CC=C(C=C4)OC)O

InChI

InChI=1S/C23H25N7O5/c1-28-20-19(21(32)29(2)23(28)33)30(22(26-20)27-25-12-15-5-4-10-24-11-15)13-16(31)14-35-18-8-6-17(34-3)7-9-18/h4-12,16,31H,13-14H2,1-3H3,(H,26,27)/b25-12+

InChIKey

GRFGGNPMGJMPKR-BRJLIKDPSA-N

Compound name

7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]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]+	480.19898	214.2
[M+Na]+	502.18092	223.5
[M-H]-	478.18442	220.4
[M+NH4]+	497.22552	217.1
[M+K]+	518.15486	217.6
[M+H-H2O]+	462.18896	201.3
[M+HCOO]-	524.18990	233.7
[M+CH3COO]-	538.20555	243.2
[M+Na-2H]-	500.16637	216.8
[M]+	479.19115	222.2
[M]-	479.19225	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19898

214.2

[M+Na]+

502.18092

223.5

[M-H]-

478.18442

220.4

[M+NH4]+

497.22552

217.1

[M+K]+

518.15486

217.6

[M+H-H2O]+

462.18896

201.3

[M+HCOO]-

524.18990

233.7

[M+CH3COO]-

538.20555

243.2

[M+Na-2H]-

500.16637

216.8

[M]+

479.19115

222.2

[M]-

479.19225

222.2

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

683790-63-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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