CID 131752009

Apotrichothecene

Structural Information

Molecular Formula
C15H24O2
SMILES
CC1=CC2C(CC1)(C3(CCCC3(O2)CO)C)C
InChI
InChI=1S/C15H24O2/c1-11-5-8-13(2)12(9-11)17-15(10-16)7-4-6-14(13,15)3/h9,12,16H,4-8,10H2,1-3H3
InChIKey
JFZZTCKYMWJCGK-UHFFFAOYSA-N
Compound name
(6,8a,8b-trimethyl-1,2,3,4a,7,8-hexahydrocyclopenta[b][1]benzofuran-3a-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.17763 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.184906 155.7
[M+Na]+ 259.166848 163.8
[M-H]- 235.170354 160.1
[M+NH4]+ 254.211453 183.2
[M+K]+ 275.140788 160.7
[M+H-H2O]+ 219.174890 152.5
[M+HCOO]- 281.175831 171.5
[M+CH3COO]- 295.191481 168.1
[M+Na-2H]- 257.152296 160.1
[M]+ 236.17708142 154.5
[M]- 236.17817858 154.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.