CID 6483679

Chembl365959

Structural Information

Molecular Formula
C11H12O6
SMILES
C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)C2=COC=C2)O)O
InChI
InChI=1S/C11H12O6/c12-8-4-11(16,10(14)15)3-7(9(8)13)6-1-2-17-5-6/h1-3,5,8-9,12-13,16H,4H2,(H,14,15)/t8-,9-,11+/m1/s1
InChIKey
NCNFPCUXYZKRRC-KKZNHRDASA-N
Compound name
(1R,4R,5R)-3-(furan-3-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.06339 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07067 148.6
[M+Na]+ 263.05261 155.8
[M-H]- 239.05611 151.4
[M+NH4]+ 258.09721 165.8
[M+K]+ 279.02655 154.3
[M+H-H2O]+ 223.06065 144.3
[M+HCOO]- 285.06159 165.2
[M+CH3COO]- 299.07724 180.1
[M+Na-2H]- 261.03806 151.5
[M]+ 240.06284 146.8
[M]- 240.06394 146.8
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.