CID 9545444

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

Structural Information

Molecular Formula
C64H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C64H122O6/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/h27,30,61H,4-26,28-29,31-60H2,1-3H3/b30-27-/t61-/m1/s1
InChIKey
RCHXHAFDOBXJDW-OWMWDFKSSA-N
Compound name
[(2R)-3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

986.92413 Da
Monoisotopic Mass

28.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.93141 343.0
[M+Na]+ 1009.9133 345.3
[M-H]- 985.91685 322.8
[M+NH4]+ 1004.9580 350.2
[M+K]+ 1025.8873 357.6
[M+H-H2O]+ 969.92139 342.6
[M+HCOO]- 1031.9223 335.6
[M+CH3COO]- 1045.9380 334.4
[M+Na-2H]- 1007.8988 318.1
[M]+ 986.92358 345.9
[M]- 986.92468 345.9
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.