CID 6448606

(e)-1,3-dibutyl-8-(3,4,5-trimethoxystyryl)xanthine

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC(=N2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C24H32N4O5/c1-6-8-12-27-22-20(23(29)28(24(27)30)13-9-7-2)25-19(26-22)11-10-16-14-17(31-3)21(33-5)18(15-16)32-4/h10-11,14-15H,6-9,12-13H2,1-5H3,(H,25,26)/b11-10+

InChIKey

CEEBLJIHWMIBSN-ZHACJKMWSA-N

Compound name

1,3-dibutyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 11
Patents: 456.23727 Da
Monoisotopic Mass: 5.3
XlogP (predicted)

Profile

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]+	457.24455	214.2
[M+Na]+	479.22649	224.9
[M-H]-	455.22999	216.4
[M+NH4]+	474.27109	220.6
[M+K]+	495.20043	218.0
[M+H-H2O]+	439.23453	203.4
[M+HCOO]-	501.23547	231.0
[M+CH3COO]-	515.25112	234.7
[M+Na-2H]-	477.21194	211.9
[M]+	456.23672	225.4
[M]-	456.23782	225.4

Literature stripe

Patent stripe