CID 9545040

Tg(20:0/20:1/20:1)[iso3]

Structural Information

Molecular Formula
C63H118O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C63H118O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27-28,30,60H,4-24,26,29,31-59H2,1-3H3/b28-25-,30-27-/t60-/m0/s1
InChIKey
QPNVLDQSHXVPMG-JMYPUKFOSA-N
Compound name
[(2R)-2,3-bis[[(Z)-icos-11-enoyl]oxy]propyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

970.8928 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.90008 344.3
[M+Na]+ 993.88202 343.0
[M+NH4]+ 988.92662 346.2
[M+K]+ 1009.8560 348.3
[M-H]- 969.88552 324.5
[M+Na-2H]- 991.86747 336.1
[M]+ 970.89225 340.0
[M]- 970.89335 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.