CID 9545089

Tg(17:1/20:0/22:3)[iso6]

Structural Information

Molecular Formula
C62H112O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C62H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,31,33,59H,4-15,17-18,20-23,26,29-30,32,34-58H2,1-3H3/b19-16-,27-24-,28-25-,33-31-/t59-/m1/s1
InChIKey
MVNJPCAHQQLWKU-UVGICVSVSA-N
Compound name
[(2S)-3-[(Z)-heptadec-9-enoyl]oxy-2-icosanoyloxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

952.8459 Da
Monoisotopic Mass

24.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.85318 331.1
[M+Na]+ 975.83512 335.4
[M-H]- 951.83862 314.0
[M+NH4]+ 970.87972 339.1
[M+K]+ 991.80906 345.6
[M+H-H2O]+ 935.84316 331.0
[M+HCOO]- 997.84410 326.9
[M+CH3COO]- 1011.8598 327.1
[M+Na-2H]- 973.82057 308.3
[M]+ 952.84535 333.0
[M]- 952.84645 333.0
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.