CID 9544421

Tg(17:1/17:1/21:0)[iso3]

Structural Information

Molecular Formula
C58H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h23-24,26-27,55H,4-22,25,28-54H2,1-3H3/b26-23-,27-24-/t55-/m1/s1
InChIKey
VDPWISYFQFNVBR-LEZWOBCHSA-N
Compound name
[(2S)-2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.8146 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.82188 323.7
[M+Na]+ 923.80382 327.5
[M-H]- 899.80732 306.4
[M+NH4]+ 918.84842 331.1
[M+K]+ 939.77776 337.0
[M+H-H2O]+ 883.81186 323.8
[M+HCOO]- 945.81280 319.2
[M+CH3COO]- 959.82845 319.3
[M+Na-2H]- 921.78927 301.3
[M]+ 900.81405 325.5
[M]- 900.81515 325.5
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.