CID 102515367

12,13-epoxy-acetate(3alpha)-tichothec-9-en-3-ol

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

1
References

62
Patents

292.16745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 166.9
[M+Na]+ 315.15667 176.4
[M-H]- 291.16017 175.1
[M+NH4]+ 310.20127 185.2
[M+K]+ 331.13061 177.2
[M+H-H2O]+ 275.16471 162.9
[M+HCOO]- 337.16565 178.0
[M+CH3COO]- 351.18130 178.6
[M+Na-2H]- 313.14212 172.5
[M]+ 292.16690 172.8
[M]- 292.16800 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.