CID 102515387

3-hydroxytrichothecene

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC2[C@](CC1)([C@]3(C[C@H](C(C34CO4)O2)O)C)C
InChI
InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11?,12?,13+,14-,15?/m1/s1
InChIKey
ICJDGHMOMSQSLB-WATQRLBISA-N
Compound name
(1R,2R,10R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

250.15689 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 155.5
[M+Na]+ 273.14611 165.7
[M-H]- 249.14961 162.8
[M+NH4]+ 268.19071 175.0
[M+K]+ 289.12005 165.6
[M+H-H2O]+ 233.15415 151.7
[M+HCOO]- 295.15509 166.6
[M+CH3COO]- 309.17074 167.7
[M+Na-2H]- 271.13156 162.7
[M]+ 250.15634 159.0
[M]- 250.15744 159.0
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.