CID 92043236

12709-64-7

Structural Information

Molecular Formula
C84H164O23
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C(CC(CO)O)C(CC(CO)O)(CC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(CC(CO)O)(C(CC(CO)O)(CC(CO)O)OCC(CO)O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C84H164O23/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-79(100)103-68-78(107-81(102)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)77(52-69(93)58-85)82(53-70(94)59-86,57-76(65-92)106-80(101)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)84(56-73(97)62-89,105-67-75(99)64-91)83(54-71(95)60-87,55-72(96)61-88)104-66-74(98)63-90/h69-78,85-99H,4-68H2,1-3H3
InChIKey
JJGGZDOVCQFFTL-UHFFFAOYSA-N
Compound name
[5,6-bis(2,3-dihydroxypropoxy)-3,4,5,6-tetrakis(2,3-dihydroxypropyl)-8,9-dihydroxy-4-(3-hydroxy-2-octadecanoyloxypropyl)-2-octadecanoyloxynonyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1541.1664 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1542.1737 408.0
[M+Na]+ 1564.1556 412.9
[M+NH4]+ 1559.2002 412.1
[M+K]+ 1580.1296 401.7
[M-H]- 1540.1591 408.2
[M+Na-2H]- 1562.1411 424.0
[M]+ 1541.1659 412.2
[M]- 1541.1669 412.2
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.