CID 16061049

10s,11s-epoxy-9s-hydroxy-12z-octadecenoic acid

Structural Information

Molecular Formula
C18H32O4
SMILES
CCCCC/C=C\[C@H]1[C@@H](O1)[C@H](CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H32O4/c1-2-3-4-6-10-13-16-18(22-16)15(19)12-9-7-5-8-11-14-17(20)21/h10,13,15-16,18-19H,2-9,11-12,14H2,1H3,(H,20,21)/b13-10-/t15-,16-,18-/m0/s1
InChIKey
NFFSPFJIYOTZQX-ZSNSXZSMSA-N
Compound name
(9S)-9-[(2S,3S)-3-[(Z)-hept-1-enyl]oxiran-2-yl]-9-hydroxynonanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

312.23007 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.237346 177.4
[M+Na]+ 335.219288 182.0
[M-H]- 311.222794 178.5
[M+NH4]+ 330.263893 185.2
[M+K]+ 351.193228 177.8
[M+H-H2O]+ 295.227330 170.3
[M+HCOO]- 357.228271 193.2
[M+CH3COO]- 371.243921 207.1
[M+Na-2H]- 333.204736 176.3
[M]+ 312.22952142 184.8
[M]- 312.23061858 184.8
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

patents stripe