CID 6447881

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

Structural Information

Molecular Formula
C19H20N4O4
SMILES
CCCCN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C19H20N4O4/c1-3-4-11-23-17-15(18(26)22(2)19(23)27)20-16(21-17)13-8-5-12(6-9-13)7-10-14(24)25/h5-10H,3-4,11H2,1-2H3,(H,20,21)(H,24,25)/b10-7+
InChIKey
WZVIRIYNDZYBIL-JXMROGBWSA-N
Compound name
(E)-3-[4-(3-butyl-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

12
Patents

368.14847 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15575 188.2
[M+Na]+ 391.13769 199.5
[M-H]- 367.14119 189.6
[M+NH4]+ 386.18229 197.1
[M+K]+ 407.11163 192.0
[M+H-H2O]+ 351.14573 178.7
[M+HCOO]- 413.14667 204.7
[M+CH3COO]- 427.16232 213.5
[M+Na-2H]- 389.12314 188.4
[M]+ 368.14792 192.8
[M]- 368.14902 192.8
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