CID 36718

Oudenone-sodium salt

Structural Information

Molecular Formula
C12H18O4
SMILES
CCCC(CCC(=C1C(=O)CCC1=O)O)O
InChI
InChI=1S/C12H18O4/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16/h8,13-14H,2-7H2,1H3
InChIKey
PRQPQMNXLPHQHK-UHFFFAOYSA-N
Compound name
2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 153.1
[M+Na]+ 249.10973 158.2
[M-H]- 225.11323 153.3
[M+NH4]+ 244.15433 171.6
[M+K]+ 265.08367 155.6
[M+H-H2O]+ 209.11777 148.2
[M+HCOO]- 271.11871 170.8
[M+CH3COO]- 285.13436 185.0
[M+Na-2H]- 247.09518 150.9
[M]+ 226.11996 151.1
[M]- 226.12106 151.1
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.