CID 90474977

Uu4k4sq93a

Structural Information

Molecular Formula
C19H34O3
SMILES
CCCCC/C=C/C=C/[C@@H](CCCCCCCC(=O)OC)O
InChI
InChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h7,9,12,15,18,20H,3-6,8,10-11,13-14,16-17H2,1-2H3/b9-7+,15-12+/t18-/m0/s1
InChIKey
WRXGTVUDZZBNPN-UGZMQUNVSA-N
Compound name
methyl (9R,10E,12E)-9-hydroxyoctadeca-10,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.2508 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.25808 184.6
[M+Na]+ 333.24002 186.6
[M-H]- 309.24352 181.3
[M+NH4]+ 328.28462 198.8
[M+K]+ 349.21396 182.6
[M+H-H2O]+ 293.24806 178.0
[M+HCOO]- 355.24900 202.0
[M+CH3COO]- 369.26465 206.5
[M+Na-2H]- 331.22547 181.8
[M]+ 310.25025 189.6
[M]- 310.25135 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

patents stripe