CID 73242178

Mayolene-17

Structural Information

Molecular Formula
C35H62O4
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](/C=C\CCCCCCCC(=O)O)/C=C\C/C=C\CC
InChI
InChI=1S/C35H62O4/c1-3-5-7-9-10-11-12-13-14-15-16-20-24-28-32-35(38)39-33(29-25-21-8-6-4-2)30-26-22-18-17-19-23-27-31-34(36)37/h6,8,25-26,29-30,33H,3-5,7,9-24,27-28,31-32H2,1-2H3,(H,36,37)/b8-6-,29-25-,30-26-/t33-/m0/s1
InChIKey
WDLVKNXUHCBUJP-YRFDIYPKSA-N
Compound name
(9Z,11R,12Z,15Z)-11-heptadecanoyloxyoctadeca-9,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.4648 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.47208 243.3
[M+Na]+ 569.45402 250.3
[M-H]- 545.45752 231.2
[M+NH4]+ 564.49862 245.5
[M+K]+ 585.42796 250.2
[M+H-H2O]+ 529.46206 243.5
[M+HCOO]- 591.46300 247.9
[M+CH3COO]- 605.47865 253.4
[M+Na-2H]- 567.43947 229.3
[M]+ 546.46425 242.3
[M]- 546.46535 242.3
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.