CID 56936515

1,2-ditridecanoyl-3-(13z,16z-docosadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C51H94O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-32-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-20-17-14-11-8-5-2/h16,19,23-24,48H,4-15,17-18,20-22,25-47H2,1-3H3/b19-16-,24-23-/t48-/m1/s1
InChIKey
HOLSSTOEJAERLT-KRXHXFEDSA-N
Compound name
[(2R)-2,3-di(tridecanoyloxy)propyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.705 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.71228 302.7
[M+Na]+ 825.69422 307.5
[M-H]- 801.69772 287.9
[M+NH4]+ 820.73882 310.1
[M+K]+ 841.66816 314.2
[M+H-H2O]+ 785.70226 303.4
[M+HCOO]- 847.70320 300.7
[M+CH3COO]- 861.71885 301.9
[M+Na-2H]- 823.67967 282.7
[M]+ 802.70445 303.8
[M]- 802.70555 303.8
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.