CID 56936306

1-dodecanoyl-2-(9z,12z,15z-octadecatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C33H58O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C33H58O5/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-12-10-8-6-4-2/h5,7,11,13,15-16,31,34H,3-4,6,8-10,12,14,17-30H2,1-2H3/b7-5-,13-11-,16-15-/t31-/m0/s1
InChIKey
OVXBYAVUHYYCHZ-RZPBQJGJSA-N
Compound name
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.4284 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.43568 239.6
[M+Na]+ 557.41762 246.4
[M-H]- 533.42112 229.0
[M+NH4]+ 552.46222 242.6
[M+K]+ 573.39156 245.4
[M+H-H2O]+ 517.42566 240.2
[M+HCOO]- 579.42660 245.1
[M+CH3COO]- 593.44225 248.9
[M+Na-2H]- 555.40307 226.0
[M]+ 534.42785 238.6
[M]- 534.42895 238.6
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.