CID 10337297

Toxin nt 2

Structural Information

Molecular Formula
C17H24O7
SMILES
CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO
InChI
InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)20)15(3)13(23-9(2)19)12(21)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3
InChIKey
CSYVMZMEBKUDRQ-UHFFFAOYSA-N
Compound name
[4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

340.1522 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.15948 173.0
[M+Na]+ 363.14142 182.5
[M-H]- 339.14492 177.7
[M+NH4]+ 358.18602 187.8
[M+K]+ 379.11536 182.3
[M+H-H2O]+ 323.14946 171.2
[M+HCOO]- 385.15040 179.8
[M+CH3COO]- 399.16605 208.0
[M+Na-2H]- 361.12687 178.1
[M]+ 340.15165 179.7
[M]- 340.15275 179.7
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