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]+ 1027.962676 349.0
[M+Na]+ 1049.944618 351.4
[M-H]- 1025.948124 328.6
[M+NH4]+ 1044.989223 356.5
[M+K]+ 1065.918558 364.5
[M+H-H2O]+ 1009.952660 348.5
[M+HCOO]- 1071.953601 341.5
[M+CH3COO]- 1085.969251 340.4
[M+Na-2H]- 1047.930066 323.7
[M]+ 1026.95485142 352.2
[M]- 1026.95594858 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.