CID 44146877

72987-41-8

Structural Information

Molecular Formula
C27H50O9
SMILES
CCCCCCCCCCCCCCCCCCOCC(CC(C(=O)O)C(CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C27H50O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-21-22(28)19-23(25(31)32)27(35,26(33)34)20-24(29)30/h22-23,28,35H,2-21H2,1H3,(H,29,30)(H,31,32)(H,33,34)
InChIKey
MUIXJXKQQHMRFY-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-6-octadecoxyhexane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
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 222.8
[M+Na]+ 541.33468 223.7
[M-H]- 517.33818 218.6
[M+NH4]+ 536.37928 223.5
[M+K]+ 557.30862 223.9
[M+H-H2O]+ 501.34272 219.1
[M+HCOO]- 563.34366 217.9
[M+CH3COO]- 577.35931 237.3
[M+Na-2H]- 539.32013 208.1
[M]+ 518.34491 220.2
[M]- 518.34601 220.2
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.