CID 53477950

1-tetradecanoyl-2-(9z-hexadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C33H62O5
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C33H62O5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(36)38-31(29-34)30-37-32(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31,34H,3-12,14,16-30H2,1-2H3/b15-13-/t31-/m0/s1
InChIKey
SSKSBJYFDDMVGX-QDPLMGLHSA-N
Compound name
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

538.4597 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.46698 243.9
[M+Na]+ 561.44892 249.6
[M-H]- 537.45242 231.7
[M+NH4]+ 556.49352 246.3
[M+K]+ 577.42286 249.4
[M+H-H2O]+ 521.45696 244.4
[M+HCOO]- 583.45790 247.7
[M+CH3COO]- 597.47355 251.5
[M+Na-2H]- 559.43437 229.3
[M]+ 538.45915 243.4
[M]- 538.46025 243.4
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

patents stripe