CID 56937462

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

Structural Information

Molecular Formula
C44H82O6
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C44H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13,16,41H,4-12,14-15,17-40H2,1-3H3/b16-13-/t41-/m1/s1
InChIKey
BRIOFUFMCMRWIZ-VYUINTJUSA-N
Compound name
[(2R)-1-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.61115 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.61843 282.5
[M+Na]+ 729.60037 287.9
[M-H]- 705.60387 269.6
[M+NH4]+ 724.64497 289.7
[M+K]+ 745.57431 292.2
[M+H-H2O]+ 689.60841 283.9
[M+HCOO]- 751.60935 282.3
[M+CH3COO]- 765.62500 284.9
[M+Na-2H]- 727.58582 264.8
[M]+ 706.61060 283.4
[M]- 706.61170 283.4
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.