PubChemLite - 683790-62-7 (C24H26N6O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N6O5/c1-28-21-20(22(32)29(2)24(28)33)30(23(26-21)27-25-13-16-7-5-4-6-8-16)14-17(31)15-35-19-11-9-18(34-3)10-12-19/h4-13,17,31H,14-15H2,1-3H3,(H,26,27)/b25-13+

InChIKey

SMENKUBFMQGWFI-DHRITJCHSA-N

Compound name

8-[(2E)-2-benzylidenehydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-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]+	479.20375	214.4
[M+Na]+	501.18569	223.3
[M-H]-	477.18919	221.6
[M+NH4]+	496.23029	218.8
[M+K]+	517.15963	217.7
[M+H-H2O]+	461.19373	201.8
[M+HCOO]-	523.19467	235.0
[M+CH3COO]-	537.21032	243.3
[M+Na-2H]-	499.17114	216.5
[M]+	478.19592	222.4
[M]-	478.19702	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20375

214.4

[M+Na]+

501.18569

223.3

[M-H]-

477.18919

221.6

[M+NH4]+

496.23029

218.8

[M+K]+

517.15963

217.7

[M+H-H2O]+

461.19373

201.8

[M+HCOO]-

523.19467

235.0

[M+CH3COO]-

537.21032

243.3

[M+Na-2H]-

499.17114

216.5

[M]+

478.19592

222.4

[M]-

478.19702

222.4

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

683790-62-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe