CID 71668396

(7r)-hydroxy-(5s,6s)-epoxy-(8z,11z,14z)-icosatrienoate

Structural Information

Molecular Formula
C20H32O4
SMILES
CCCCC/C=C\C/C=C\C/C=C\[C@@H]([C@@H]1[C@@H](O1)CCCC(=O)O)O
InChI
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1
InChIKey
RBULXUYPQCFJSA-CJSXLYMMSA-N
Compound name
4-[(2S,3R)-3-[(1S,2Z,5Z,8Z)-1-hydroxytetradeca-2,5,8-trienyl]oxiran-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.23007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23735 183.8
[M+Na]+ 359.21929 188.3
[M-H]- 335.22279 184.7
[M+NH4]+ 354.26389 190.7
[M+K]+ 375.19323 182.5
[M+H-H2O]+ 319.22733 176.7
[M+HCOO]- 381.22827 199.4
[M+CH3COO]- 395.24392 210.1
[M+Na-2H]- 357.20474 181.8
[M]+ 336.22952 190.4
[M]- 336.23062 190.4
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.