CID 10544552

2,6-dimethyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoct-7-enoic acid

Structural Information

Molecular Formula
C16H28O7
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(CCCC(C)C(=O)O)C=C)O)O)O
InChI
InChI=1S/C16H28O7/c1-5-16(4,8-6-7-9(2)14(20)21)23-15-13(19)12(18)11(17)10(3)22-15/h5,9-13,15,17-19H,1,6-8H2,2-4H3,(H,20,21)/t9?,10-,11-,12+,13-,15+,16?/m1/s1
InChIKey
RMLMMXWVQHEIFK-CWCIOTKFSA-N
Compound name
2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoct-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.1835 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.19078 177.3
[M+Na]+ 355.17272 180.4
[M-H]- 331.17622 175.2
[M+NH4]+ 350.21732 187.3
[M+K]+ 371.14666 179.6
[M+H-H2O]+ 315.18076 172.1
[M+HCOO]- 377.18170 186.4
[M+CH3COO]- 391.19735 204.7
[M+Na-2H]- 353.15817 174.7
[M]+ 332.18295 177.4
[M]- 332.18405 177.4
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.