CID 9546343

Tg(21:0/21:0/22:2)[iso3]

Structural Information

Molecular Formula
C67H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-39-42-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-43-40-36-33-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,64H,4-15,17-18,20-24,26-27,29-63H2,1-3H3/b19-16-,28-25-/t64-/m1/s1
InChIKey
CDPXFCSLCXAQEW-KHHCSCFXSA-N
Compound name
[(2R)-2,3-di(henicosanoyloxy)propyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1026.9554 Da
Monoisotopic Mass

29.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.9627 349.0
[M+Na]+ 1049.9446 351.4
[M-H]- 1025.9481 328.6
[M+NH4]+ 1044.9892 356.5
[M+K]+ 1065.9186 364.5
[M+H-H2O]+ 1009.9527 348.5
[M+HCOO]- 1071.9536 341.5
[M+CH3COO]- 1085.9693 340.4
[M+Na-2H]- 1047.9301 323.7
[M]+ 1026.9549 352.2
[M]- 1026.9559 352.2
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.