CID 154700035

Ns00117746

Structural Information

Molecular Formula
C16H24O8
SMILES
CC1(C(=O)C2(CCC1(C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C16H24O8/c1-14(2)13(22)15(3)4-5-16(14,6-15)24-12-9(19)7(17)8(18)10(23-12)11(20)21/h7-10,12,17-19H,4-6H2,1-3H3,(H,20,21)/t7-,8-,9+,10-,12?,15?,16?/m0/s1
InChIKey
VVWUPIMWCSAYJM-IVSAUMCASA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2,2,4-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.14713 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15441 171.8
[M+Na]+ 367.13635 175.7
[M+NH4]+ 362.18095 179.8
[M+K]+ 383.11029 173.8
[M-H]- 343.13985 169.6
[M+Na-2H]- 365.12180 171.5
[M]+ 344.14658 171.5
[M]- 344.14768 171.5
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.