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

9
Patents

312.23007 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.23735 177.4
[M+Na]+ 335.21929 182.0
[M-H]- 311.22279 178.5
[M+NH4]+ 330.26389 185.2
[M+K]+ 351.19323 177.8
[M+H-H2O]+ 295.22733 170.3
[M+HCOO]- 357.22827 193.2
[M+CH3COO]- 371.24392 207.1
[M+Na-2H]- 333.20474 176.3
[M]+ 312.22952 184.8
[M]- 312.23062 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