CID 107007

67953-14-4

Structural Information

Molecular Formula
C45H86O8
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1(COCC(C1O)(CO)COC(=O)CCCCCCCCCCCCCCCCC)CO
InChI
InChI=1S/C45H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(48)52-39-44(35-46)37-51-38-45(36-47,43(44)50)40-53-42(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46-47,50H,3-40H2,1-2H3
InChIKey
FTTUXMDJGRNMLP-UHFFFAOYSA-N
Compound name
[4-hydroxy-3,5-bis(hydroxymethyl)-5-(octadecanoyloxymethyl)oxan-3-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.63226 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.63954 285.2
[M+Na]+ 777.62148 284.3
[M+NH4]+ 772.66608 283.4
[M+K]+ 793.59542 285.2
[M-H]- 753.62498 270.4
[M+Na-2H]- 775.60693 281.6
[M]+ 754.63171 281.1
[M]- 754.63281 281.1
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.