CID 90471614

Decaglyceryl dioleate

Structural Information

Molecular Formula
C66H126O23
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C66H126O23/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-65(77)88-53-63(75)51-86-49-61(73)47-84-45-59(71)43-82-41-57(69)39-80-37-55(67)35-79-36-56(68)38-81-40-58(70)42-83-44-60(72)46-85-48-62(74)50-87-52-64(76)54-89-66(78)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,55-64,67-76H,3-16,21-54H2,1-2H3/b19-17-,20-18-
InChIKey
XJXFLRWMYHIIKV-CLFAGFIQSA-N
Compound name
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

210
Patents

1286.869 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1287.8763 413.5
[M+Na]+ 1309.8582 400.5
[M-H]- 1285.8617 406.8
[M+NH4]+ 1304.9028 421.1
[M+K]+ 1325.8322 415.3
[M+H-H2O]+ 1269.8663 406.2
[M+HCOO]- 1331.8672 367.4
[M+CH3COO]- 1345.8829 341.3
[M+Na-2H]- 1307.8437 358.7
[M]+ 1286.8685 429.7
[M]- 1286.8695 429.7
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

patents stripe