CID 154700049

Ns00117759

Structural Information

Molecular Formula
C16H24O8
SMILES
C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)(C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H24O8/c1-6-7-4-16(7,5-8(6)17)15(2,3)24-14-11(20)9(18)10(19)12(23-14)13(21)22/h6-7,9-12,14,18-20H,4-5H2,1-3H3,(H,21,22)/t6-,7-,9+,10+,11-,12+,14?,16-/m1/s1
InChIKey
WHRPFNIQYJHGRX-PWKOIPFUSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(1R,4R,5R)-4-methyl-3-oxo-1-bicyclo[3.1.0]hexanyl]propan-2-yloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.14713 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15441 175.9
[M+Na]+ 367.13635 183.2
[M+NH4]+ 362.18095 181.7
[M+K]+ 383.11029 184.4
[M-H]- 343.13985 181.9
[M+Na-2H]- 365.12180 177.1
[M]+ 344.14658 179.5
[M]- 344.14768 179.5
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.