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

8
Patents

370.1641 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.171376 189.4
[M+Na]+ 393.153318 204.2
[M-H]- 369.156824 194.3
[M+NH4]+ 388.197923 200.6
[M+K]+ 409.127258 198.3
[M+H-H2O]+ 353.161360 179.8
[M+HCOO]- 415.162301 209.4
[M+CH3COO]- 429.177951 221.7
[M+Na-2H]- 391.138766 189.2
[M]+ 370.16355142 199.9
[M]- 370.16464858 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