CID 6448787

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

Structural Information

Molecular Formula
C22H28N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)C)C)C
InChI
InChI=1S/C22H28N4O2/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(5)18(23-20)11-10-17-9-8-15(3)16(4)14-17/h8-11,14H,6-7,12-13H2,1-5H3/b11-10+
InChIKey
KMTYQFILBBQBBB-ZHACJKMWSA-N
Compound name
8-[(E)-2-(3,4-dimethylphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

380.22122 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22850 197.1
[M+Na]+ 403.21044 210.3
[M-H]- 379.21394 201.1
[M+NH4]+ 398.25504 207.9
[M+K]+ 419.18438 202.3
[M+H-H2O]+ 363.21848 186.9
[M+HCOO]- 425.21942 215.9
[M+CH3COO]- 439.23507 224.7
[M+Na-2H]- 401.19589 195.8
[M]+ 380.22067 205.5
[M]- 380.22177 205.5
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