CID 6448795

(e)-8-(4-ethoxystyryl)-1,3-dipropylxanthine

Structural Information

Molecular Formula
C21H26N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC=C(C=C3)OCC
InChI
InChI=1S/C21H26N4O3/c1-4-13-24-19-18(20(26)25(14-5-2)21(24)27)22-17(23-19)12-9-15-7-10-16(11-8-15)28-6-3/h7-12H,4-6,13-14H2,1-3H3,(H,22,23)/b12-9+
InChIKey
GPWZJPXOLYCQRF-FMIVXFBMSA-N
Compound name
8-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

382.2005 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.20778 195.4
[M+Na]+ 405.18972 206.5
[M-H]- 381.19322 197.4
[M+NH4]+ 400.23432 204.7
[M+K]+ 421.16366 198.6
[M+H-H2O]+ 365.19776 184.9
[M+HCOO]- 427.19870 213.2
[M+CH3COO]- 441.21435 219.1
[M+Na-2H]- 403.17517 195.8
[M]+ 382.19995 202.2
[M]- 382.20105 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe