CID 170990540

Pantheric acid f

Structural Information

Molecular Formula
C13H22O4
SMILES
CCOC(=O)CCCCCCCC(=C)C(=O)O
InChI
InChI=1S/C13H22O4/c1-3-17-12(14)10-8-6-4-5-7-9-11(2)13(15)16/h2-10H2,1H3,(H,15,16)
InChIKey
NLHBAEDJNAFJHZ-UHFFFAOYSA-N
Compound name
10-ethoxy-2-methylidene-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.15181 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.15909 159.8
[M+Na]+ 265.14103 163.9
[M-H]- 241.14453 157.6
[M+NH4]+ 260.18563 176.4
[M+K]+ 281.11497 162.4
[M+H-H2O]+ 225.14907 154.2
[M+HCOO]- 287.15001 178.4
[M+CH3COO]- 301.16566 192.7
[M+Na-2H]- 263.12648 159.0
[M]+ 242.15126 163.5
[M]- 242.15236 163.5
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.