CID 6448955

155272-11-0

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

6
Patents

398.15903 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.166306 194.7
[M+Na]+ 421.148248 206.5
[M-H]- 397.151754 197.6
[M+NH4]+ 416.192853 203.1
[M+K]+ 437.122188 200.3
[M+H-H2O]+ 381.156290 184.8
[M+HCOO]- 443.157231 212.3
[M+CH3COO]- 457.172881 222.2
[M+Na-2H]- 419.133696 194.3
[M]+ 398.15848142 203.1
[M]- 398.15957858 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