CID 6448951

(e)-8-(4-(4-bromobutoxy)styryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C22H27BrN4O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCCCCBr)C
InChI
InChI=1S/C22H27BrN4O3/c1-4-26-20-19(21(28)27(5-2)22(26)29)25(3)18(24-20)13-10-16-8-11-17(12-9-16)30-15-7-6-14-23/h8-13H,4-7,14-15H2,1-3H3/b13-10+
InChIKey
ZXLWUYGUMUAQQJ-JLHYYAGUSA-N
Compound name
8-[(E)-2-[4-(4-bromobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

474.12665 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.13393 203.9
[M+Na]+ 497.11587 217.9
[M-H]- 473.11937 209.9
[M+NH4]+ 492.16047 214.6
[M+K]+ 513.08981 203.5
[M+H-H2O]+ 457.12391 200.1
[M+HCOO]- 519.12485 220.7
[M+CH3COO]- 533.14050 232.2
[M+Na-2H]- 495.10132 204.9
[M]+ 474.12610 231.0
[M]- 474.12720 231.0
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