CID 73242180

Mayolene-20

Structural Information

Molecular Formula
C38H68O4
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](/C=C\CCCCCCCC(=O)O)/C=C\C/C=C\CC
InChI
InChI=1S/C38H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-23-27-31-35-38(41)42-36(32-28-24-8-6-4-2)33-29-25-21-20-22-26-30-34-37(39)40/h6,8,28-29,32-33,36H,3-5,7,9-27,30-31,34-35H2,1-2H3,(H,39,40)/b8-6-,32-28-,33-29-/t36-/m0/s1
InChIKey
TWSDQPAKNQMSSC-QXDCLJFISA-N
Compound name
(9Z,11R,12Z,15Z)-11-icosanoyloxyoctadeca-9,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.5118 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.51908 253.5
[M+Na]+ 611.50102 259.9
[M-H]- 587.50452 240.2
[M+NH4]+ 606.54562 255.6
[M+K]+ 627.47496 261.1
[M+H-H2O]+ 571.50906 253.4
[M+HCOO]- 633.51000 257.0
[M+CH3COO]- 647.52565 261.8
[M+Na-2H]- 609.48647 238.2
[M]+ 588.51125 252.3
[M]- 588.51235 252.3
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.