CID 56936521

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

Structural Information

Molecular Formula
C44H80O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C44H80O6/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/h13-14,16-17,41H,4-12,15,18-40H2,1-3H3/b16-13-,17-14-/t41-/m1/s1
InChIKey
KAWDSBWWHMFHRT-QLWUWSNNSA-N
Compound name
[(2R)-2-[(Z)-tetradec-9-enoyl]oxy-3-tridecanoyloxypropyl] (Z)-tetradec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.5955 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.60278 280.5
[M+Na]+ 727.58472 286.5
[M-H]- 703.58822 268.4
[M+NH4]+ 722.62932 288.0
[M+K]+ 743.55866 290.3
[M+H-H2O]+ 687.59276 281.9
[M+HCOO]- 749.59370 281.1
[M+CH3COO]- 763.60935 283.7
[M+Na-2H]- 725.57017 263.3
[M]+ 704.59495 281.2
[M]- 704.59605 281.2
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.