CID 9545593

Tg(20:1/20:2/21:0)[iso6]

Structural Information

Molecular Formula
C64H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-39-42-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-43-40-37-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,26-27,29-30,61H,4-17,19-20,22-25,28,31-60H2,1-3H3/b21-18-,29-26-,30-27-/t61-/m1/s1
InChIKey
KKTBDHFVPRZZBO-VMYNJREFSA-N
Compound name
[(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

982.8928 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.90008 338.7
[M+Na]+ 1005.8820 342.1
[M-H]- 981.88552 320.1
[M+NH4]+ 1000.9266 346.4
[M+K]+ 1021.8560 353.6
[M+H-H2O]+ 965.89006 338.4
[M+HCOO]- 1027.8910 333.0
[M+CH3COO]- 1041.9067 332.7
[M+Na-2H]- 1003.8675 314.8
[M]+ 982.89225 341.1
[M]- 982.89335 341.1
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.