CID 56936975

1-dodecanoyl-2-tridecanoyl-3-(9z,12z-heptadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C45H82O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C45H82O6/c1-4-7-10-13-16-19-21-22-23-24-27-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-28-25-18-15-12-9-6-3)51-45(48)39-36-33-30-26-20-17-14-11-8-5-2/h13,16,21-22,42H,4-12,14-15,17-20,23-41H2,1-3H3/b16-13-,22-21-/t42-/m1/s1
InChIKey
MVYUZNWWCHVKQR-LCPNZHLUSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.61115 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.61843 283.7
[M+Na]+ 741.60037 289.6
[M-H]- 717.60387 271.2
[M+NH4]+ 736.64497 291.2
[M+K]+ 757.57431 293.8
[M+H-H2O]+ 701.60841 285.0
[M+HCOO]- 763.60935 284.0
[M+CH3COO]- 777.62500 286.3
[M+Na-2H]- 739.58582 266.1
[M]+ 718.61060 284.5
[M]- 718.61170 284.5
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.