CID 10355323

Chembl5191516

Structural Information

Molecular Formula
C14H14O5
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)O)C
InChI
InChI=1S/C14H14O5/c1-14(2)13(17)12(16)8-5-7-3-4-11(15)18-9(7)6-10(8)19-14/h3-6,12-13,16-17H,1-2H3/t12-,13+/m1/s1
InChIKey
SLXYBYCLCBXBFK-OLZOCXBDSA-N
Compound name
(3S,4R)-3,4-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

262.08414 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09142 154.0
[M+Na]+ 285.07336 165.0
[M-H]- 261.07686 159.4
[M+NH4]+ 280.11796 171.6
[M+K]+ 301.04730 163.9
[M+H-H2O]+ 245.08140 148.3
[M+HCOO]- 307.08234 169.8
[M+CH3COO]- 321.09799 193.4
[M+Na-2H]- 283.05881 162.6
[M]+ 262.08359 157.1
[M]- 262.08469 157.1
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

patents stripe