CID 102309907

(3r,8r,10r)-10-[(2r,3r,5r,6s)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,8-dihydroxyundecanoic acid

Structural Information

Molecular Formula
C17H32O8
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)C[C@@H](CCCC[C@H](CC(=O)O)O)O)O)O
InChI
InChI=1S/C17H32O8/c1-10(24-17-15(21)9-14(20)11(2)25-17)7-12(18)5-3-4-6-13(19)8-16(22)23/h10-15,17-21H,3-9H2,1-2H3,(H,22,23)/t10-,11+,12-,13-,14-,15-,17-/m1/s1
InChIKey
KOPWGKUEIMDQOP-ULRVOZHWSA-N
Compound name
(3R,8R,10R)-10-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,8-dihydroxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.20972 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.21700 187.6
[M+Na]+ 387.19894 187.5
[M-H]- 363.20244 183.2
[M+NH4]+ 382.24354 194.9
[M+K]+ 403.17288 187.6
[M+H-H2O]+ 347.20698 181.2
[M+HCOO]- 409.20792 194.4
[M+CH3COO]- 423.22357 208.8
[M+Na-2H]- 385.18439 181.0
[M]+ 364.20917 187.1
[M]- 364.21027 187.1
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.