CID 56937464

1-tridecanoyl-2-tetradecanoyl-3-(9z-pentadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C45H84O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC
InChI
InChI=1S/C45H84O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-21-18-15-12-9-6-3)51-45(48)39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,42H,4-15,17-18,20-41H2,1-3H3/b19-16-/t42-/m1/s1
InChIKey
YHTQREZWVVCSAM-YTLLSQCFSA-N
Compound name
[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropyl] (Z)-pentadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.6268 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.63408 285.8
[M+Na]+ 743.61602 291.0
[M-H]- 719.61952 272.5
[M+NH4]+ 738.66062 292.9
[M+K]+ 759.58996 295.7
[M+H-H2O]+ 703.62406 287.0
[M+HCOO]- 765.62500 285.2
[M+CH3COO]- 779.64065 287.5
[M+Na-2H]- 741.60147 267.7
[M]+ 720.62625 286.7
[M]- 720.62735 286.7
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.