CID 6447880

106465-53-6

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

16
Patents

410.1954 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.202676 201.2
[M+Na]+ 433.184618 211.1
[M-H]- 409.188124 202.0
[M+NH4]+ 428.229223 208.3
[M+K]+ 449.158558 203.0
[M+H-H2O]+ 393.192660 191.1
[M+HCOO]- 455.193601 216.6
[M+CH3COO]- 469.209251 222.2
[M+Na-2H]- 431.170066 199.9
[M]+ 410.19485142 206.7
[M]- 410.19594858 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