CID 6447879

(e)-4-(1,2,3,6-tetrahydro-3-isobutyl-1-methyl-2,6-dioxo-9h-purin-8-yl)cinnamic acid

Structural Information

Molecular Formula
C19H20N4O4
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C19H20N4O4/c1-11(2)10-23-17-15(18(26)22(3)19(23)27)20-16(21-17)13-7-4-12(5-8-13)6-9-14(24)25/h4-9,11H,10H2,1-3H3,(H,20,21)(H,24,25)/b9-6+
InChIKey
DHINCXPFWWHQGY-RMKNXTFCSA-N
Compound name
(E)-3-[4-[1-methyl-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

368.14847 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15575 187.6
[M+Na]+ 391.13769 200.9
[M+NH4]+ 386.18229 190.6
[M+K]+ 407.11163 198.0
[M-H]- 367.14119 186.7
[M+Na-2H]- 389.12314 190.8
[M]+ 368.14792 188.9
[M]- 368.14902 188.9
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