CID 6447880

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

Structural Information

Molecular Formula
C22H26N4O4
SMILES
CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C22H26N4O4/c1-3-5-13-25-20-18(21(29)26(22(25)30)14-6-4-2)23-19(24-20)16-10-7-15(8-11-16)9-12-17(27)28/h7-12H,3-6,13-14H2,1-2H3,(H,23,24)(H,27,28)/b12-9+
InChIKey
HWJBOIMFFUDOEJ-FMIVXFBMSA-N
Compound name
(E)-3-[4-(1,3-dibutyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

410.1954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.20268 201.2
[M+Na]+ 433.18462 211.1
[M-H]- 409.18812 202.0
[M+NH4]+ 428.22922 208.3
[M+K]+ 449.15856 203.0
[M+H-H2O]+ 393.19266 191.1
[M+HCOO]- 455.19360 216.6
[M+CH3COO]- 469.20925 222.2
[M+Na-2H]- 431.17007 199.9
[M]+ 410.19485 206.7
[M]- 410.19595 206.7
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