CID 5274248

3-[(e)-4,5-dihydroxypent-2-enyl]-6-octyl-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C19H28N2O4
SMILES
CCCCCCCCC1=CC2=CN(C(=O)N=C2O1)C/C=C/C(CO)O
InChI
InChI=1S/C19H28N2O4/c1-2-3-4-5-6-7-10-17-12-15-13-21(11-8-9-16(23)14-22)19(24)20-18(15)25-17/h8-9,12-13,16,22-23H,2-7,10-11,14H2,1H3/b9-8+
InChIKey
JDCWTLJAGQMCSN-CMDGGOBGSA-N
Compound name
3-[(E)-4,5-dihydroxypent-2-enyl]-6-octylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.2049 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21218 186.2
[M+Na]+ 371.19412 193.4
[M-H]- 347.19762 185.7
[M+NH4]+ 366.23872 197.3
[M+K]+ 387.16806 188.8
[M+H-H2O]+ 331.20216 178.0
[M+HCOO]- 393.20310 202.9
[M+CH3COO]- 407.21875 209.2
[M+Na-2H]- 369.17957 187.0
[M]+ 348.20435 193.2
[M]- 348.20545 193.2
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

No patent data available for this compound.