CID 9544933

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

Structural Information

Molecular Formula
C62H118O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C62H118O6/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/h25,28,59H,4-24,26-27,29-58H2,1-3H3/b28-25-/t59-/m1/s1
InChIKey
YSOOSFMTVFBPGU-VHEGMGFBSA-N
Compound name
[(2R)-3-heptadecanoyloxy-2-icosanoyloxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.8928 Da
Monoisotopic Mass

27.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.90008 337.4
[M+Na]+ 981.88202 339.9
[M-H]- 957.88552 317.9
[M+NH4]+ 976.92662 344.6
[M+K]+ 997.85596 351.5
[M+H-H2O]+ 941.89006 337.2
[M+HCOO]- 1003.8910 330.7
[M+CH3COO]- 1017.9067 329.8
[M+Na-2H]- 979.86747 313.1
[M]+ 958.89225 340.0
[M]- 958.89335 340.0
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.