CID 6447878

2-propenoic acid, 3-(4-(2,3,6,7-tetrahydro-3-(2-methylpropyl)-2,6-dioxo-1h-purin-8-yl)phenyl)-, (e)-

Structural Information

Molecular Formula
C18H18N4O4
SMILES
CC(C)CN1C2=C(C(=O)NC1=O)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C18H18N4O4/c1-10(2)9-22-16-14(17(25)21-18(22)26)19-15(20-16)12-6-3-11(4-7-12)5-8-13(23)24/h3-8,10H,9H2,1-2H3,(H,19,20)(H,23,24)(H,21,25,26)/b8-5+
InChIKey
GJRFVRIHEZCVCK-VMPITWQZSA-N
Compound name
(E)-3-[4-[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

16
Patents

354.1328 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.140076 183.4
[M+Na]+ 377.122018 193.5
[M-H]- 353.125524 183.4
[M+NH4]+ 372.166623 191.8
[M+K]+ 393.095958 186.0
[M+H-H2O]+ 337.130060 174.4
[M+HCOO]- 399.131001 197.8
[M+CH3COO]- 413.146651 208.1
[M+Na-2H]- 375.107466 183.4
[M]+ 354.13225142 184.9
[M]- 354.13334858 184.9
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