CID 6448777

(e)-8-(4-methoxy-2,3-dimethylstyryl)-7-methyl-1,3-dipropylxanthine

Structural Information

Molecular Formula
C23H30N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=C(C(=C(C=C3)OC)C)C)C
InChI
InChI=1S/C23H30N4O3/c1-7-13-26-21-20(22(28)27(14-8-2)23(26)29)25(5)19(24-21)12-10-17-9-11-18(30-6)16(4)15(17)3/h9-12H,7-8,13-14H2,1-6H3/b12-10+
InChIKey
AUBIFWCPXCGRBT-ZRDIBKRKSA-N
Compound name
8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

410.23178 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23906 204.5
[M+Na]+ 433.22100 217.8
[M-H]- 409.22450 208.7
[M+NH4]+ 428.26560 214.2
[M+K]+ 449.19494 210.4
[M+H-H2O]+ 393.22904 194.3
[M+HCOO]- 455.22998 223.0
[M+CH3COO]- 469.24563 231.1
[M+Na-2H]- 431.20645 202.1
[M]+ 410.23123 215.0
[M]- 410.23233 215.0
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