CID 6448802

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

Structural Information

Molecular Formula
C21H25BrN4O3
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)Br)C
InChI
InChI=1S/C21H25BrN4O3/c1-5-11-25-19-18(20(27)26(12-6-2)21(25)28)24(3)17(23-19)10-8-14-7-9-16(29-4)15(22)13-14/h7-10,13H,5-6,11-12H2,1-4H3/b10-8+
InChIKey
OXBSWNUXZWSGFG-CSKARUKUSA-N
Compound name
8-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

460.111 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.11828 199.6
[M+Na]+ 483.10022 214.9
[M-H]- 459.10372 206.1
[M+NH4]+ 478.14482 211.1
[M+K]+ 499.07416 200.7
[M+H-H2O]+ 443.10826 196.3
[M+HCOO]- 505.10920 216.7
[M+CH3COO]- 519.12485 230.8
[M+Na-2H]- 481.08567 200.5
[M]+ 460.11045 226.8
[M]- 460.11155 226.8
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