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]+	478.208506	215.2
[M+Na]+	500.190448	223.8
[M-H]-	476.193954	221.0
[M+NH4]+	495.235053	219.1
[M+K]+	516.164388	217.8
[M+H-H2O]+	460.198490	203.3
[M+HCOO]-	522.199431	232.0
[M+CH3COO]-	536.215081	240.4
[M+Na-2H]-	498.175896	214.5
[M]+	477.20068142	222.0
[M]-	477.20177858	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.208506

215.2

[M+Na]+

500.190448

223.8

[M-H]-

476.193954

221.0

[M+NH4]+

495.235053

219.1

[M+K]+

516.164388

217.8

[M+H-H2O]+

460.198490

203.3

[M+HCOO]-

522.199431

232.0

[M+CH3COO]-

536.215081

240.4

[M+Na-2H]-

498.175896

214.5

[M]+

477.20068142

222.0

[M]-

477.20177858

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