CID 14587765

3,7,8,15-scirpenetetrol

Structural Information

Molecular Formula
C15H22O6
SMILES
CC1=CC2C(C(C1O)O)(C3(CC(C(C34CO4)O2)O)C)CO
InChI
InChI=1S/C15H22O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3
InChIKey
QNKGXSIDHDDDHD-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-3,4,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.14163 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.148906 162.5
[M+Na]+ 321.130848 172.8
[M-H]- 297.134354 166.4
[M+NH4]+ 316.175453 178.6
[M+K]+ 337.104788 171.6
[M+H-H2O]+ 281.138890 160.8
[M+HCOO]- 343.139831 169.4
[M+CH3COO]- 357.155481 173.2
[M+Na-2H]- 319.116296 169.0
[M]+ 298.14108142 166.9
[M]- 298.14217858 166.9
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.