CID 101630902

3-[(6-deoxy-alpha-l-mannopyranosyl)oxy]decanoic acid

Structural Information

Molecular Formula
C16H30O7
SMILES
CCCCCCCC(CC(=O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
InChI
InChI=1S/C16H30O7/c1-3-4-5-6-7-8-11(9-12(17)18)23-16-15(21)14(20)13(19)10(2)22-16/h10-11,13-16,19-21H,3-9H2,1-2H3,(H,17,18)/t10-,11?,13-,14+,15+,16-/m0/s1
InChIKey
ULYNCQBACUVFJM-VOAZLFSDSA-N
Compound name
3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.19916 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.20644 180.4
[M+Na]+ 357.18838 182.9
[M-H]- 333.19188 178.0
[M+NH4]+ 352.23298 190.3
[M+K]+ 373.16232 182.0
[M+H-H2O]+ 317.19642 174.2
[M+HCOO]- 379.19736 190.8
[M+CH3COO]- 393.21301 204.8
[M+Na-2H]- 355.17383 176.4
[M]+ 334.19861 181.6
[M]- 334.19971 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.