CID 6436310

D-glucitol, tri-(9z)-9-octadecenoate

Structural Information

Molecular Formula
C60H110O9
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]([C@H]([C@@H]([C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)O
InChI
InChI=1S/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)67-52-54(61)59(65)60(66)55(69-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-68-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61,65-66H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60+/m0/s1
InChIKey
AYVAETAZELCLHP-ADSICKODSA-N
Compound name
[(2S,3R,4S,5R)-2,3,4-trihydroxy-5,6-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]+ 975.82228 328.9
[M+Na]+ 997.80422 329.9
[M-H]- 973.80772 316.8
[M+NH4]+ 992.84882 336.8
[M+K]+ 1013.7782 341.2
[M+H-H2O]+ 957.81226 327.6
[M+HCOO]- 1019.8132 312.1
[M+CH3COO]- 1033.8289 322.2
[M+Na-2H]- 995.78967 305.2
[M]+ 974.81445 330.3
[M]- 974.81555 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.