PubChemLite - (e)-8-(4-benzyloxy-3,5-dimethoxystyryl)-1,3-dipropylxanthine (C28H32N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H32N4O5/c1-5-14-31-26-24(27(33)32(15-6-2)28(31)34)29-23(30-26)13-12-20-16-21(35-3)25(22(17-20)36-4)37-18-19-10-8-7-9-11-19/h7-13,16-17H,5-6,14-15,18H2,1-4H3,(H,29,30)/b13-12+

InChIKey

LCTXJMSBHDZRFN-OUKQBFOZSA-N

Compound name

8-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-1,3-dipropyl-7H-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]+	505.24455	227.5
[M+Na]+	527.22649	237.3
[M-H]-	503.22999	232.8
[M+NH4]+	522.27109	231.1
[M+K]+	543.20043	229.3
[M+H-H2O]+	487.23453	214.8
[M+HCOO]-	549.23547	244.0
[M+CH3COO]-	563.25112	242.4
[M+Na-2H]-	525.21194	225.3
[M]+	504.23672	237.0
[M]-	504.23782	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.24455

227.5

[M+Na]+

527.22649

237.3

[M-H]-

503.22999

232.8

[M+NH4]+

522.27109

231.1

[M+K]+

543.20043

229.3

[M+H-H2O]+

487.23453

214.8

[M+HCOO]-

549.23547

244.0

[M+CH3COO]-

563.25112

242.4

[M+Na-2H]-

525.21194

225.3

[M]+

504.23672

237.0

[M]-

504.23782

237.0

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)-1,3-dipropylxanthine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe