CID 101995250

177746-99-5

Structural Information

Molecular Formula
C19H34O3
SMILES
CCC[C@H](C/C=C\C/C=C\CCCCCCCC(=O)OC)O
InChI
InChI=1S/C19H34O3/c1-3-15-18(20)16-13-11-9-7-5-4-6-8-10-12-14-17-19(21)22-2/h5,7,11,13,18,20H,3-4,6,8-10,12,14-17H2,1-2H3/b7-5-,13-11-/t18-/m1/s1
InChIKey
NKSSFRCNBLNXBF-YEVIIJCLSA-N
Compound name
methyl (9Z,12Z,15R)-15-hydroxyoctadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.2508 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.258076 184.6
[M+Na]+ 333.240018 186.6
[M-H]- 309.243524 181.3
[M+NH4]+ 328.284623 198.8
[M+K]+ 349.213958 182.6
[M+H-H2O]+ 293.248060 178.0
[M+HCOO]- 355.249001 202.0
[M+CH3COO]- 369.264651 206.5
[M+Na-2H]- 331.225466 181.8
[M]+ 310.25025142 189.6
[M]- 310.25134858 189.6
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.