CID 53477951

Dg(14:0/18:0/0:0)

Structural Information

Molecular Formula
C35H68O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1
InChIKey
KMVLRLSCKJNBHV-XIFFEERXSA-N
Compound name
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

24
Patents

568.50665 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.513926 253.2
[M+Na]+ 591.495868 257.9
[M-H]- 567.499374 239.4
[M+NH4]+ 586.540473 255.2
[M+K]+ 607.469808 259.0
[M+H-H2O]+ 551.503910 253.4
[M+HCOO]- 613.504851 255.4
[M+CH3COO]- 627.520501 258.3
[M+Na-2H]- 589.481316 237.2
[M]+ 568.50610142 252.8
[M]- 568.50719858 252.8
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