CID 6448871

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

Structural Information

Molecular Formula
C19H22N4O4
SMILES
CC1=C(C=CC(=C1OC)/C=C/C2=NC3=C(N2C)C(=O)N(C(=O)N3C)C)OC
InChI
InChI=1S/C19H22N4O4/c1-11-13(26-5)9-7-12(16(11)27-6)8-10-14-20-17-15(21(14)2)18(24)23(4)19(25)22(17)3/h7-10H,1-6H3/b10-8+
InChIKey
ROUAPUNGPKQONG-CSKARUKUSA-N
Compound name
8-[(E)-2-(2,4-dimethoxy-3-methylphenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

370.1641 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17138 189.4
[M+Na]+ 393.15332 204.2
[M-H]- 369.15682 194.3
[M+NH4]+ 388.19792 200.6
[M+K]+ 409.12726 198.3
[M+H-H2O]+ 353.16136 179.8
[M+HCOO]- 415.16230 209.4
[M+CH3COO]- 429.17795 221.7
[M+Na-2H]- 391.13877 189.2
[M]+ 370.16355 199.9
[M]- 370.16465 199.9
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