CID 56936347

Dg(14:0/17:2(9z,12z)/0:0)[iso2]

Structural Information

Molecular Formula
C34H62O5
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C34H62O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h9,11,15-16,32,35H,3-8,10,12-14,17-31H2,1-2H3/b11-9-,16-15-/t32-/m0/s1
InChIKey
ZTVOWOFMXNBYQI-CQDQLOAZSA-N
Compound name
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.4597 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.46698 245.2
[M+Na]+ 573.44892 251.2
[M-H]- 549.45242 233.4
[M+NH4]+ 568.49352 247.8
[M+K]+ 589.42286 251.1
[M+H-H2O]+ 533.45696 245.6
[M+HCOO]- 595.45790 249.5
[M+CH3COO]- 609.47355 253.0
[M+Na-2H]- 571.43437 230.6
[M]+ 550.45915 244.4
[M]- 550.46025 244.4
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.