CID 170990539

Pantheric acid e

Structural Information

Molecular Formula
C11H18O4
SMILES
CCOC(=O)CCCCCC(=C)C(=O)O
InChI
InChI=1S/C11H18O4/c1-3-15-10(12)8-6-4-5-7-9(2)11(13)14/h2-8H2,1H3,(H,13,14)
InChIKey
MNHXIBYXPCAIOQ-UHFFFAOYSA-N
Compound name
8-ethoxy-2-methylidene-8-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.12051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.12779 150.5
[M+Na]+ 237.10973 155.4
[M-H]- 213.11323 148.7
[M+NH4]+ 232.15433 168.2
[M+K]+ 253.08367 154.5
[M+H-H2O]+ 197.11777 145.3
[M+HCOO]- 259.11871 169.8
[M+CH3COO]- 273.13436 186.7
[M+Na-2H]- 235.09518 150.8
[M]+ 214.11996 153.5
[M]- 214.12106 153.5
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.