CID 102515367

12,13-epoxy-trichothec-9-ene-3-ol acetate

Structural Information

Molecular Formula
C17H24O4
SMILES
CC1=CC2[C@](CC1)([C@]3(C[C@H](C(C34CO4)O2)OC(=O)C)C)C
InChI
InChI=1S/C17H24O4/c1-10-5-6-15(3)13(7-10)21-14-12(20-11(2)18)8-16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13?,14?,15+,16-,17?/m1/s1
InChIKey
OZXJPPYWZVBMGW-WIAGQQCESA-N
Compound name
[(1R,2R,10R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

55
Patents

292.16745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.174726 166.9
[M+Na]+ 315.156668 176.4
[M-H]- 291.160174 175.1
[M+NH4]+ 310.201273 185.2
[M+K]+ 331.130608 177.2
[M+H-H2O]+ 275.164710 162.9
[M+HCOO]- 337.165651 178.0
[M+CH3COO]- 351.181301 178.6
[M+Na-2H]- 313.142116 172.5
[M]+ 292.16690142 172.8
[M]- 292.16799858 172.8
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.