CID 171116383

(+)-petromyric acid a

Structural Information

Molecular Formula
C18H34O5
SMILES
CCCCC[C@H]([C@H]1C[C@@H]([C@@H](O1)CCCCCCCC(=O)O)O)O
InChI
InChI=1S/C18H34O5/c1-2-3-7-10-14(19)17-13-15(20)16(23-17)11-8-5-4-6-9-12-18(21)22/h14-17,19-20H,2-13H2,1H3,(H,21,22)/t14-,15+,16+,17-/m1/s1
InChIKey
FXZLDZNKMMKORQ-LTIDMASMSA-N
Compound name
8-[(2S,3S,5R)-3-hydroxy-5-[(1R)-1-hydroxyhexyl]oxolan-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.24063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 186.5
[M+Na]+ 353.22985 187.8
[M-H]- 329.23335 184.6
[M+NH4]+ 348.27445 198.6
[M+K]+ 369.20379 185.5
[M+H-H2O]+ 313.23789 180.3
[M+HCOO]- 375.23883 199.4
[M+CH3COO]- 389.25448 205.1
[M+Na-2H]- 351.21530 181.7
[M]+ 330.24008 188.4
[M]- 330.24118 188.4
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.