CID 6447878

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

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

13
Patents

354.1328 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14008 183.4
[M+Na]+ 377.12202 193.5
[M-H]- 353.12552 183.4
[M+NH4]+ 372.16662 191.8
[M+K]+ 393.09596 186.0
[M+H-H2O]+ 337.13006 174.4
[M+HCOO]- 399.13100 197.8
[M+CH3COO]- 413.14665 208.1
[M+Na-2H]- 375.10747 183.4
[M]+ 354.13225 184.9
[M]- 354.13335 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