CID 56843890

Einecs 299-434-3

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 310.1
[M+Na]+ 845.59362 312.6
[M+NH4]+ 840.63822 314.1
[M+K]+ 861.56756 313.3
[M-H]- 821.59712 299.2
[M+Na-2H]- 843.57907 307.1
[M]+ 822.60385 308.6
[M]- 822.60495 308.6
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.