CID 92037871

Decaglyceryl tetraoleate

Structural Information

Molecular Formula
C102H190O25
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C102H190O25/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-99(111)124-87-97(126-101(113)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)85-122-83-95(109)81-120-79-93(107)77-118-75-91(105)73-116-71-89(103)69-115-70-90(104)72-117-74-92(106)76-119-78-94(108)80-121-82-96(110)84-123-86-98(127-102(114)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)88-125-100(112)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,89-98,103-110H,5-32,41-88H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
InChIKey
NGHUOSKIZOQGBY-PMDAXIHYSA-N
Compound name
[3-[3-[3-[3-[3-[3-[3-[3-[3-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

512
Patents

1815.3596 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1816.3669 504.4
[M+Na]+ 1838.3488 492.9
[M-H]- 1814.3523 494.5
[M+NH4]+ 1833.3934 522.9
[M+K]+ 1854.3228 517.0
[M+H-H2O]+ 1798.3569 500.2
[M+HCOO]- 1860.3578 451.1
[M+CH3COO]- 1874.3735 391.2
[M+Na-2H]- 1836.3343 465.0
[M]+ 1815.3591 546.8
[M]- 1815.3601 546.8
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