CID 162245

12,13-epoxytrichothec-9-ene

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=C[C@@H]2[C@](CC1)([C@]3(CC[C@H]([C@@]34CO4)O2)C)C
InChI
InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15+/m1/s1
InChIKey
LZAJKCZTKKKZNT-QMIVOQANSA-N
Compound name
(1R,2R,7R,9R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

131
Patents

234.16199 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 153.2
[M+Na]+ 257.15121 163.0
[M-H]- 233.15471 161.6
[M+NH4]+ 252.19581 173.7
[M+K]+ 273.12515 163.5
[M+H-H2O]+ 217.15925 148.5
[M+HCOO]- 279.16019 165.7
[M+CH3COO]- 293.17584 165.8
[M+Na-2H]- 255.13666 160.8
[M]+ 234.16144 156.2
[M]- 234.16254 156.2
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