CID 3085739

72175-39-4

Structural Information

Molecular Formula
C25H48O8
SMILES
COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OCCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C25H48O8/c1-31-25-23(30)22(29)24(20(19-26)33-25)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21(27)28/h20,22-26,29-30H,2-19H2,1H3,(H,27,28)/t20-,22-,23-,24-,25?/m1/s1
InChIKey
VPCOPXANXVLYSD-PRIHZPIUSA-N
Compound name
18-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4745
Patents

476.33493 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.34221 220.6
[M+Na]+ 499.32415 219.0
[M-H]- 475.32765 216.2
[M+NH4]+ 494.36875 218.6
[M+K]+ 515.29809 216.5
[M+H-H2O]+ 459.33219 212.3
[M+HCOO]- 521.33313 229.1
[M+CH3COO]- 535.34878 232.3
[M+Na-2H]- 497.30960 213.7
[M]+ 476.33438 227.0
[M]- 476.33548 227.0
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.