CID 111375

68834-06-0

Structural Information

Molecular Formula
C27H50O9
SMILES
CCCCCCCCCCCCCCCCCCOCC(COC(=O)CC(CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-21-23(28)22-36-25(31)20-27(34,26(32)33)19-24(29)30/h23,28,34H,2-22H2,1H3,(H,29,30)(H,32,33)
InChIKey
FMHPYOCVIKZCEV-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[2-(2-hydroxy-3-octadecoxypropoxy)-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

518.34546 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.35274 225.0
[M+Na]+ 541.33468 226.5
[M-H]- 517.33818 220.0
[M+NH4]+ 536.37928 226.5
[M+K]+ 557.30862 225.9
[M+H-H2O]+ 501.34272 221.9
[M+HCOO]- 563.34366 224.3
[M+CH3COO]- 577.35931 237.9
[M+Na-2H]- 539.32013 210.3
[M]+ 518.34491 223.4
[M]- 518.34601 223.4
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.