CID 6448798

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

Structural Information

Molecular Formula
C23H30N4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCCC)C
InChI
InChI=1S/C23H30N4O3/c1-5-14-26-21-20(22(28)27(15-6-2)23(26)29)25(4)19(24-21)13-10-17-8-11-18(12-9-17)30-16-7-3/h8-13H,5-7,14-16H2,1-4H3/b13-10+
InChIKey
JTWPSKSASMNZAW-JLHYYAGUSA-N
Compound name
7-methyl-8-[(E)-2-(4-propoxyphenyl)ethenyl]-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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23906 204.2
[M+Na]+ 433.22100 215.7
[M-H]- 409.22450 207.5
[M+NH4]+ 428.26560 213.2
[M+K]+ 449.19494 208.2
[M+H-H2O]+ 393.22904 193.3
[M+HCOO]- 455.22998 222.7
[M+CH3COO]- 469.24563 228.4
[M+Na-2H]- 431.20645 203.2
[M]+ 410.23123 213.8
[M]- 410.23233 213.8
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