CID 154699811

Ns00117542

Structural Information

Molecular Formula
C16H22O8
SMILES
CC1=CCC(C(C1=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=C)C
InChI
InChI=1S/C16H22O8/c1-6(2)8-5-4-7(3)9(17)13(8)23-16-12(20)10(18)11(19)14(24-16)15(21)22/h4,8,10-14,16,18-20H,1,5H2,2-3H3,(H,21,22)/t8?,10-,11-,12+,13?,14-,16?/m0/s1
InChIKey
NBLRDPBCVGIEKU-WRRJTVRWSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(3-methyl-2-oxo-6-prop-1-en-2-ylcyclohex-3-en-1-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.13147 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13875 176.2
[M+Na]+ 365.12069 183.3
[M+NH4]+ 360.16529 178.9
[M+K]+ 381.09463 183.0
[M-H]- 341.12419 175.6
[M+Na-2H]- 363.10614 174.0
[M]+ 342.13092 176.3
[M]- 342.13202 176.3
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.