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

0
Patents

250.15689 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 155.5
[M+Na]+ 273.146108 165.7
[M-H]- 249.149614 162.8
[M+NH4]+ 268.190713 175.0
[M+K]+ 289.120048 165.6
[M+H-H2O]+ 233.154150 151.7
[M+HCOO]- 295.155091 166.6
[M+CH3COO]- 309.170741 167.7
[M+Na-2H]- 271.131556 162.7
[M]+ 250.15634142 159.0
[M]- 250.15743858 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.