CID 9545589

Tg(18:2/21:0/21:0)[iso3]

Structural Information

Molecular Formula
C63H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,34,60H,4-17,19-20,22-26,28-33,35-59H2,1-3H3/b21-18-,34-27-/t60-/m1/s1
InChIKey
ZLBMOVJQXZIAML-GZBHRQIQSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

970.8928 Da
Monoisotopic Mass

26.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.90008 338.0
[M+Na]+ 993.88202 341.0
[M-H]- 969.88552 319.0
[M+NH4]+ 988.92662 345.5
[M+K]+ 1009.8560 352.5
[M+H-H2O]+ 953.89006 337.7
[M+HCOO]- 1015.8910 331.8
[M+CH3COO]- 1029.9067 331.2
[M+Na-2H]- 991.86747 313.9
[M]+ 970.89225 340.5
[M]- 970.89335 340.5
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.