CID 6448870

(e)-8-(2,4-dimethoxy-3-methylstyryl)theophylline

Structural Information

Molecular Formula
C18H20N4O4
SMILES
CC1=C(C=CC(=C1OC)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3C)C)OC
InChI
InChI=1S/C18H20N4O4/c1-10-12(25-4)8-6-11(15(10)26-5)7-9-13-19-14-16(20-13)21(2)18(24)22(3)17(14)23/h6-9H,1-5H3,(H,19,20)/b9-7+
InChIKey
KPQRKNLALMDFBS-VQHVLOKHSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

356.14847 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15575 185.5
[M+Na]+ 379.13769 199.6
[M-H]- 355.14119 189.0
[M+NH4]+ 374.18229 196.4
[M+K]+ 395.11163 193.1
[M+H-H2O]+ 339.14573 176.2
[M+HCOO]- 401.14667 204.5
[M+CH3COO]- 415.16232 215.3
[M+Na-2H]- 377.12314 186.1
[M]+ 356.14792 193.6
[M]- 356.14902 193.6
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