CID 6448955

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

Structural Information

Molecular Formula
C20H22N4O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCC(=O)O)C
InChI
InChI=1S/C20H22N4O5/c1-4-23-18-17(19(27)24(5-2)20(23)28)22(3)15(21-18)11-8-13-6-9-14(10-7-13)29-12-16(25)26/h6-11H,4-5,12H2,1-3H3,(H,25,26)/b11-8+
InChIKey
PZBWAXQUXKXWMA-DHZHZOJOSA-N
Compound name
2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

398.15903 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16631 194.7
[M+Na]+ 421.14825 206.5
[M-H]- 397.15175 197.6
[M+NH4]+ 416.19285 203.1
[M+K]+ 437.12219 200.3
[M+H-H2O]+ 381.15629 184.8
[M+HCOO]- 443.15723 212.3
[M+CH3COO]- 457.17288 222.2
[M+Na-2H]- 419.13370 194.3
[M]+ 398.15848 203.1
[M]- 398.15958 203.1
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