CID 442513

Altholactone

Structural Information

Molecular Formula
C13H12O4
SMILES
C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O
InChI
InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1
InChIKey
ZKIRVBNLJKGIEM-WKSBVSIWSA-N
Compound name
(2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

7
Patents

232.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 147.2
[M+Na]+ 255.06278 155.2
[M-H]- 231.06628 155.0
[M+NH4]+ 250.10738 164.6
[M+K]+ 271.03672 154.2
[M+H-H2O]+ 215.07082 141.6
[M+HCOO]- 277.07176 165.9
[M+CH3COO]- 291.08741 160.4
[M+Na-2H]- 253.04823 152.5
[M]+ 232.07301 147.0
[M]- 232.07411 147.0
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