CID 56843890

93882-40-7

Structural Information

Molecular Formula
C48H86O8S
SMILES
CCCCCCCCCCCCCCC(/C=C/COC(=O)CCC(=O)O)CCSCCC(/C=C/COC(=O)CCC(=O)O)CCCCCCCCCCCCCC
InChI
InChI=1S/C48H86O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-43(31-27-39-55-47(53)35-33-45(49)50)37-41-57-42-38-44(32-28-40-56-48(54)36-34-46(51)52)30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28,31-32,43-44H,3-26,29-30,33-42H2,1-2H3,(H,49,50)(H,51,52)/b31-27+,32-28+
InChIKey
CMVOIKWEZCUTKQ-WWQQVGJXSA-N
Compound name
4-[(E)-4-[2-[3-[(E)-3-(3-carboxypropanoyloxy)prop-1-enyl]heptadecylsulfanyl]ethyl]octadec-2-enoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

822.6044 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.61168 308.2
[M+Na]+ 845.59362 309.7
[M-H]- 821.59712 294.9
[M+NH4]+ 840.63822 314.7
[M+K]+ 861.56756 317.0
[M+H-H2O]+ 805.60166 307.5
[M+HCOO]- 867.60260 297.9
[M+CH3COO]- 881.61825 296.5
[M+Na-2H]- 843.57907 286.5
[M]+ 822.60385 308.9
[M]- 822.60495 308.9
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.