CID 20838653

Ns00045301

Structural Information

Molecular Formula
C60H110O9
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(63)67-53-55(68-57(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(59(66)54(62)52-61)69-58(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-62,66H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59-,60-/m1/s1
InChIKey
AFUVUCFHJZERBF-PDKVEDEMSA-N
Compound name
[(2S,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.815 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.822276 328.9
[M+Na]+ 997.804218 329.9
[M-H]- 973.807724 316.8
[M+NH4]+ 992.848823 336.8
[M+K]+ 1013.778158 341.2
[M+H-H2O]+ 957.812260 327.6
[M+HCOO]- 1019.813201 312.1
[M+CH3COO]- 1033.828851 322.2
[M+Na-2H]- 995.789666 305.2
[M]+ 974.81445142 330.3
[M]- 974.81554858 330.3
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.