CID 16061054

9h-12(13)-epode

Structural Information

Molecular Formula
C18H30O4
SMILES
CC/C=C\C[C@H]1[C@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h3,7,13-17,19H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-,14-13+/t15-,16-,17+/m0/s1
InChIKey
MGYJEJUWQRJNBN-OADLNGDBSA-N
Compound name
(E,9S)-9-hydroxy-11-[(2R,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]undec-10-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 176.5
[M+Na]+ 333.20364 181.5
[M-H]- 309.20714 177.7
[M+NH4]+ 328.24824 184.4
[M+K]+ 349.17758 176.7
[M+H-H2O]+ 293.21168 169.5
[M+HCOO]- 355.21262 192.5
[M+CH3COO]- 369.22827 205.7
[M+Na-2H]- 331.18909 175.4
[M]+ 310.21387 183.1
[M]- 310.21497 183.1
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.