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

5
Patents

228.09978 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.107056 144.3
[M+Na]+ 251.088998 153.0
[M-H]- 227.092504 144.7
[M+NH4]+ 246.133603 166.5
[M+K]+ 267.062938 150.8
[M+H-H2O]+ 211.097040 143.2
[M+HCOO]- 273.097981 160.9
[M+CH3COO]- 287.113631 184.5
[M+Na-2H]- 249.074446 144.6
[M]+ 228.09923142 143.5
[M]- 228.10032858 143.5
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

patents stripe