CID 121490127

9r-hpode methyl ester

Structural Information

Molecular Formula
C19H34O4
SMILES
CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)OC)OO
InChI
InChI=1S/C19H34O4/c1-3-4-5-6-7-9-12-15-18(23-21)16-13-10-8-11-14-17-19(20)22-2/h7,9,12,15,18,21H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7-,15-12+/t18-/m0/s1
InChIKey
NAIVAZYIMZYEHW-GJHUJFKISA-N
Compound name
methyl (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.2457 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.25298 187.2
[M+Na]+ 349.23492 189.1
[M-H]- 325.23842 183.9
[M+NH4]+ 344.27952 200.6
[M+K]+ 365.20886 185.7
[M+H-H2O]+ 309.24296 180.4
[M+HCOO]- 371.24390 204.8
[M+CH3COO]- 385.25955 208.4
[M+Na-2H]- 347.22037 184.5
[M]+ 326.24515 193.7
[M]- 326.24625 193.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.