CID 154699511

Ns00117274

Structural Information

Molecular Formula
C16H24O8
SMILES
CC(C)[C@@]12C[C@@H]1C(C(=O)C2)(C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H24O8/c1-6(2)16-4-7(16)15(3,8(17)5-16)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)/t7-,9+,10+,11-,12+,14?,15?,16+/m1/s1
InChIKey
BMPWRVNLYWBHGK-ZNJAXHRXSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,5S)-2-methyl-3-oxo-5-propan-2-yl-2-bicyclo[3.1.0]hexanyl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.14713 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15441 176.3
[M+Na]+ 367.13635 183.7
[M+NH4]+ 362.18095 183.5
[M+K]+ 383.11029 182.8
[M-H]- 343.13985 182.7
[M+Na-2H]- 365.12180 178.7
[M]+ 344.14658 180.1
[M]- 344.14768 180.1
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.