CID 474522

11,13-dihydroxyalantolactone

Structural Information

Molecular Formula
C15H22O4
SMILES
C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3(CO)O)C
InChI
InChI=1S/C15H22O4/c1-9-4-3-5-14(2)7-12-11(6-10(9)14)15(18,8-16)13(17)19-12/h6,9,11-12,16,18H,3-5,7-8H2,1-2H3/t9-,11-,12+,14+,15?/m0/s1
InChIKey
QSFSKQKVBNITLP-QVJXNOHFSA-N
Compound name
(3aS,5S,8aR,9aR)-3-hydroxy-3-(hydroxymethyl)-5,8a-dimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.1518 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.15908 159.9
[M+Na]+ 289.14102 167.5
[M-H]- 265.14452 162.9
[M+NH4]+ 284.18562 182.1
[M+K]+ 305.11496 164.6
[M+H-H2O]+ 249.14906 156.2
[M+HCOO]- 311.15000 172.4
[M+CH3COO]- 325.16565 193.0
[M+Na-2H]- 287.12647 163.7
[M]+ 266.15125 157.5
[M]- 266.15235 157.5
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

No patent data available for this compound.