CID 73242177

Mayolene-15

Structural Information

Molecular Formula
C33H58O4
SMILES
CCCCCCCCCCCCCCC(=O)O[C@H](/C=C\CCCCCCCC(=O)O)/C=C\C/C=C\CC
InChI
InChI=1S/C33H58O4/c1-3-5-7-9-10-11-12-13-14-18-22-26-30-33(36)37-31(27-23-19-8-6-4-2)28-24-20-16-15-17-21-25-29-32(34)35/h6,8,23-24,27-28,31H,3-5,7,9-22,25-26,29-30H2,1-2H3,(H,34,35)/b8-6-,27-23-,28-24-/t31-/m0/s1
InChIKey
AVJLDWLHRWRNFN-RLAZVZSHSA-N
Compound name
(9Z,11R,12Z,15Z)-11-pentadecanoyloxyoctadeca-9,12,15-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.43353 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.44081 236.4
[M+Na]+ 541.42275 243.7
[M-H]- 517.42625 225.0
[M+NH4]+ 536.46735 238.6
[M+K]+ 557.39669 242.8
[M+H-H2O]+ 501.43079 236.9
[M+HCOO]- 563.43173 241.8
[M+CH3COO]- 577.44738 247.7
[M+Na-2H]- 539.40820 223.2
[M]+ 518.43298 235.5
[M]- 518.43408 235.5
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.