PubChemLite - (e)-8-(4-benzyloxy-3,5-dimethoxystyryl)-7-methyl-1,3-dipropylxanthine (C29H34N4O5)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C(=C3)OC)OCC4=CC=CC=C4)OC)C

InChI

InChI=1S/C29H34N4O5/c1-6-15-32-27-25(28(34)33(16-7-2)29(32)35)31(3)24(30-27)14-13-21-17-22(36-4)26(23(18-21)37-5)38-19-20-11-9-8-10-12-20/h8-14,17-18H,6-7,15-16,19H2,1-5H3/b14-13+

InChIKey

IZDDKNWPPIIMDW-BUHFOSPRSA-N

Compound name

8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-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]+	519.26018	232.6
[M+Na]+	541.24212	243.1
[M-H]-	517.24562	239.2
[M+NH4]+	536.28672	236.4
[M+K]+	557.21606	235.7
[M+H-H2O]+	501.25016	219.5
[M+HCOO]-	563.25110	250.0
[M+CH3COO]-	577.26675	248.6
[M+Na-2H]-	539.22757	229.3
[M]+	518.25235	244.5
[M]-	518.25345	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.26018

232.6

[M+Na]+

541.24212

243.1

[M-H]-

517.24562

239.2

[M+NH4]+

536.28672

236.4

[M+K]+

557.21606

235.7

[M+H-H2O]+

501.25016

219.5

[M+HCOO]-

563.25110

250.0

[M+CH3COO]-

577.26675

248.6

[M+Na-2H]-

539.22757

229.3

[M]+

518.25235

244.5

[M]-

518.25345

244.5

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

(e)-8-(4-benzyloxy-3,5-dimethoxystyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe