CID 6448786

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

Structural Information

Molecular Formula
C21H26N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC(=C(C=C3)C)C
InChI
InChI=1S/C21H26N4O2/c1-5-11-24-19-18(20(26)25(12-6-2)21(24)27)22-17(23-19)10-9-16-8-7-14(3)15(4)13-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,23)/b10-9+
InChIKey
NMWJRYBQULXOLB-MDZDMXLPSA-N
Compound name
8-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

366.20557 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21285 193.1
[M+Na]+ 389.19479 205.5
[M-H]- 365.19829 195.6
[M+NH4]+ 384.23939 203.5
[M+K]+ 405.16873 196.8
[M+H-H2O]+ 349.20283 183.2
[M+HCOO]- 411.20377 210.8
[M+CH3COO]- 425.21942 218.3
[M+Na-2H]- 387.18024 192.6
[M]+ 366.20502 199.0
[M]- 366.20612 199.0
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