CID 56936528

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

Structural Information

Molecular Formula
C50H88O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C50H88O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h13-14,16-17,22-25,47H,4-12,15,18-21,26-46H2,1-3H3/b16-13-,17-14-,24-22-,25-23-/t47-/m1/s1
InChIKey
MFLWZLPUWODVAI-PHHIQPNASA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-tridecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.6581 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.66538 295.6
[M+Na]+ 807.64732 301.9
[M-H]- 783.65082 282.9
[M+NH4]+ 802.69192 303.7
[M+K]+ 823.62126 307.2
[M+H-H2O]+ 767.65536 296.5
[M+HCOO]- 829.65630 295.7
[M+CH3COO]- 843.67195 297.2
[M+Na-2H]- 805.63277 277.1
[M]+ 784.65755 296.3
[M]- 784.65865 296.3
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.