CID 6447877

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

Structural Information

Molecular Formula
C16H14N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C16H14N4O4/c1-19-14-12(15(23)20(2)16(19)24)17-13(18-14)10-6-3-9(4-7-10)5-8-11(21)22/h3-8H,1-2H3,(H,17,18)(H,21,22)/b8-5+
InChIKey
BLTGSBVSJOCCTK-VMPITWQZSA-N
Compound name
(E)-3-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

326.1015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.10878 175.0
[M+Na]+ 349.09072 187.8
[M-H]- 325.09422 177.0
[M+NH4]+ 344.13532 185.7
[M+K]+ 365.06466 180.8
[M+H-H2O]+ 309.09876 166.2
[M+HCOO]- 371.09970 192.5
[M+CH3COO]- 385.11535 204.8
[M+Na-2H]- 347.07617 176.8
[M]+ 326.10095 178.6
[M]- 326.10205 178.6
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