CID 9545304

Tg(16:1/21:0/22:1)[iso6]

Structural Information

Molecular Formula
C62H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h21,24-25,27,59H,4-20,22-23,26,28-58H2,1-3H3/b24-21-,27-25-/t59-/m1/s1
InChIKey
CMXMNRGPINIMLV-JLSFSZCSSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.8772 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.88448 335.2
[M+Na]+ 979.86642 338.3
[M-H]- 955.86992 316.5
[M+NH4]+ 974.91102 342.6
[M+K]+ 995.84036 349.5
[M+H-H2O]+ 939.87446 335.0
[M+HCOO]- 1001.8754 329.3
[M+CH3COO]- 1015.8911 328.9
[M+Na-2H]- 977.85187 311.4
[M]+ 956.87665 337.6
[M]- 956.87775 337.6
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.