CID 171121340

Turneroic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCC1C(O1)C(CCCCCCCCCC(=O)O)O
InChI
InChI=1S/C18H34O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)
InChIKey
BTMXTMNQUDQPJN-UHFFFAOYSA-N
Compound name
11-hydroxy-11-(3-pentyloxiran-2-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.2457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 178.3
[M+Na]+ 337.23492 182.5
[M-H]- 313.23842 179.3
[M+NH4]+ 332.27952 186.0
[M+K]+ 353.20886 178.9
[M+H-H2O]+ 297.24296 171.0
[M+HCOO]- 359.24390 193.9
[M+CH3COO]- 373.25955 208.4
[M+Na-2H]- 335.22037 177.2
[M]+ 314.24515 186.4
[M]- 314.24625 186.4
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.