CID 86289790

17-[(3,6-dideoxy-alpha-l-arabino-hexopyranosyl)oxy]heptadecanoic acid

Structural Information

Molecular Formula
C23H44O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C23H44O6/c1-19-20(24)18-21(25)23(29-19)28-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(26)27/h19-21,23-25H,2-18H2,1H3,(H,26,27)/t19-,20+,21+,23+/m0/s1
InChIKey
CESZWWHNRSDDNY-ZZLPTCMGSA-N
Compound name
17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyheptadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

416.31378 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.32106 208.7
[M+Na]+ 439.30300 208.0
[M-H]- 415.30650 205.8
[M+NH4]+ 434.34760 215.7
[M+K]+ 455.27694 205.0
[M+H-H2O]+ 399.31104 200.8
[M+HCOO]- 461.31198 219.0
[M+CH3COO]- 475.32763 223.0
[M+Na-2H]- 437.28845 203.3
[M]+ 416.31323 212.9
[M]- 416.31433 212.9
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.