CID 12444504

Trichothecolon

Structural Information

Molecular Formula
C15H20O4
SMILES
CC1=C[C@@H]2[C@](CC1=O)([C@]3([C@@H](C[C@H]([C@@]34CO4)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-LACSLYJWSA-N
Compound name
(1S,2R,7R,9R,11R,12S)-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

patents stripe