PubChemLite - Einecs 254-859-3 (C25H27N5O5)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN(CC3=CC=CC=C3)CC(=O)C4=CC(=CC(=C4)O)O

InChI

InChI=1S/C25H27N5O5/c1-27-23-22(24(34)28(2)25(27)35)30(16-26-23)10-6-9-29(14-17-7-4-3-5-8-17)15-21(33)18-11-19(31)13-20(32)12-18/h3-5,7-8,11-13,16,31-32H,6,9-10,14-15H2,1-2H3

InChIKey

AUNKGKHKMPFHBH-UHFFFAOYSA-N

Compound name

7-[3-[benzyl-[2-(3,5-dihydroxyphenyl)-2-oxoethyl]amino]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]+	478.20851	215.2
[M+Na]+	500.19045	223.8
[M-H]-	476.19395	221.0
[M+NH4]+	495.23505	219.1
[M+K]+	516.16439	217.8
[M+H-H2O]+	460.19849	203.3
[M+HCOO]-	522.19943	232.0
[M+CH3COO]-	536.21508	240.4
[M+Na-2H]-	498.17590	214.5
[M]+	477.20068	222.0
[M]-	477.20178	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.20851

215.2

[M+Na]+

500.19045

223.8

[M-H]-

476.19395

221.0

[M+NH4]+

495.23505

219.1

[M+K]+

516.16439

217.8

[M+H-H2O]+

460.19849

203.3

[M+HCOO]-

522.19943

232.0

[M+CH3COO]-

536.21508

240.4

[M+Na-2H]-

498.17590

214.5

[M]+

477.20068

222.0

[M]-

477.20178

222.0

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

Einecs 254-859-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe