CID 131754137

Tg(15:0/15:0/18:2(9z,12z))

Structural Information

Molecular Formula
C51H94O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC
InChI
InChI=1S/C51H94O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h16,19,25-26,48H,4-15,17-18,20-24,27-47H2,1-3H3/b19-16-,26-25-/t48-/m0/s1
InChIKey
QMWRBKDPURNASG-UDWYXPPSSA-N
Compound name
[(2S)-2,3-di(pentadecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
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 307.4
[M+Na]+ 825.69422 307.3
[M+NH4]+ 820.73882 309.6
[M+K]+ 841.66816 310.2
[M-H]- 801.69772 291.4
[M+Na-2H]- 823.67967 302.8
[M]+ 802.70445 304.0
[M]- 802.70555 304.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.