CID 56936325

1-tridecanoyl-2-(9z,12z-heptadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C33H60O5
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C33H60O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-14-12-10-8-6-4-2/h9,11,15-16,31,34H,3-8,10,12-14,17-30H2,1-2H3/b11-9-,16-15-/t31-/m0/s1
InChIKey
ZPNBGFHVPIYORE-OUIASKFUSA-N
Compound name
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.4441 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.45138 241.7
[M+Na]+ 559.43332 247.9
[M-H]- 535.43682 230.3
[M+NH4]+ 554.47792 244.4
[M+K]+ 575.40726 247.4
[M+H-H2O]+ 519.44136 242.3
[M+HCOO]- 581.44230 246.4
[M+CH3COO]- 595.45795 250.2
[M+Na-2H]- 557.41877 227.6
[M]+ 536.44355 241.0
[M]- 536.44465 241.0
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.