CID 101630902

Schembl29801731

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

12
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

patents stripe