CID 107974

Trichothecolone

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1=C[C@@H]2[C@](CC1=O)(C3([C@@H](C[C@H](C34CO4)O2)O)C)C
InChI
InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14?,15?/m1/s1
InChIKey
BURHPZJXARNGQY-YNBGEIFUSA-N
Compound name
(2R,7R,9R,11R)-11-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

122
Patents

264.13617 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 157.4
[M+Na]+ 287.12539 168.5
[M-H]- 263.12889 165.0
[M+NH4]+ 282.16999 176.5
[M+K]+ 303.09933 168.2
[M+H-H2O]+ 247.13343 154.1
[M+HCOO]- 309.13437 168.6
[M+CH3COO]- 323.15002 169.8
[M+Na-2H]- 285.11084 164.4
[M]+ 264.13562 162.2
[M]- 264.13672 162.2
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

No patent data available for this compound.