CID 119497

Deoxyhemigossypol

Structural Information

Molecular Formula
C15H16O3
SMILES
CC1=CC2=C3C(=C(C(=C2C(C)C)O)O)COC3=C1
InChI
InChI=1S/C15H16O3/c1-7(2)12-9-4-8(3)5-11-13(9)10(6-18-11)14(16)15(12)17/h4-5,7,16-17H,6H2,1-3H3
InChIKey
UACUHHDLYFQIDS-UHFFFAOYSA-N
Compound name
10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5,6-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

244.10994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.117216 154.9
[M+Na]+ 267.099158 164.7
[M-H]- 243.102664 158.8
[M+NH4]+ 262.143763 174.9
[M+K]+ 283.073098 161.8
[M+H-H2O]+ 227.107200 150.4
[M+HCOO]- 289.108141 172.1
[M+CH3COO]- 303.123791 194.0
[M+Na-2H]- 265.084606 158.3
[M]+ 244.10939142 158.4
[M]- 244.11048858 158.4
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