CID 206670

Xanthocidin

Structural Information

Molecular Formula
C11H16O5
SMILES
CC(C)[C@@]1([C@@H](C(=C)C(=O)[C@@]1(C)O)C(=O)O)O
InChI
InChI=1S/C11H16O5/c1-5(2)11(16)7(9(13)14)6(3)8(12)10(11,4)15/h5,7,15-16H,3H2,1-2,4H3,(H,13,14)/t7-,10+,11-/m0/s1
InChIKey
PBMOSPVYISYWDG-XROYCOCOSA-N
Compound name
(1R,2S,3S)-2,3-dihydroxy-3-methyl-5-methylidene-4-oxo-2-propan-2-ylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

228.09978 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10706 149.1
[M+Na]+ 251.08900 155.8
[M+NH4]+ 246.13360 156.3
[M+K]+ 267.06294 152.5
[M-H]- 227.09250 145.8
[M+Na-2H]- 249.07445 151.1
[M]+ 228.09923 148.8
[M]- 228.10033 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe