CID 154699583

Ns00117340

Structural Information

Molecular Formula
C16H24O8
SMILES
CC1(C2CC(C(C2)(C1=O)C)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C
InChI
InChI=1S/C16H24O8/c1-15(2)6-4-7(16(3,5-6)14(15)22)23-13-10(19)8(17)9(18)11(24-13)12(20)21/h6-11,13,17-19H,4-5H2,1-3H3,(H,20,21)/t6?,7?,8-,9-,10+,11-,13?,16?/m0/s1
InChIKey
FBICJHRJXRZSLK-NJPGAIFGSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(1,5,5-trimethyl-6-oxo-2-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

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15441 173.5
[M+Na]+ 367.13635 177.8
[M+NH4]+ 362.18095 180.1
[M+K]+ 383.11029 177.7
[M-H]- 343.13985 171.4
[M+Na-2H]- 365.12180 171.2
[M]+ 344.14658 173.1
[M]- 344.14768 173.1
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.