CID 431810

Nsc298222

Structural Information

Molecular Formula
C17H24O6
SMILES
CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)OC(=O)C)O)C)CO
InChI
InChI=1S/C17H24O6/c1-9-4-5-16(7-18)11(6-9)23-14-12(22-10(2)19)13(20)15(16,3)17(14)8-21-17/h6,11-14,18,20H,4-5,7-8H2,1-3H3
InChIKey
NFFRTZSZVQIMDJ-UHFFFAOYSA-N
Compound name
[11-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

324.1573 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16458 171.3
[M+Na]+ 347.14652 180.6
[M-H]- 323.15002 177.1
[M+NH4]+ 342.19112 187.2
[M+K]+ 363.12046 180.7
[M+H-H2O]+ 307.15456 168.7
[M+HCOO]- 369.15550 179.6
[M+CH3COO]- 383.17115 206.4
[M+Na-2H]- 345.13197 176.7
[M]+ 324.15675 177.6
[M]- 324.15785 177.6
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.