CID 6447882

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

Structural Information

Molecular Formula
C22H18N4O4
SMILES
CN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)/C=C/C(=O)O)N(C1=O)CC4=CC=CC=C4
InChI
InChI=1S/C22H18N4O4/c1-25-21(29)18-20(26(22(25)30)13-15-5-3-2-4-6-15)24-19(23-18)16-10-7-14(8-11-16)9-12-17(27)28/h2-12H,13H2,1H3,(H,23,24)(H,27,28)/b12-9+
InChIKey
IVZGNEYSRNZBTA-FMIVXFBMSA-N
Compound name
(E)-3-[4-(3-benzyl-1-methyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

402.1328 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14008 196.2
[M+Na]+ 425.12202 212.2
[M+NH4]+ 420.16662 200.1
[M+K]+ 441.09596 207.3
[M-H]- 401.12552 198.4
[M+Na-2H]- 423.10747 203.1
[M]+ 402.13225 198.9
[M]- 402.13335 198.9
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