CID 373913

Desoxyhemigossypol-6-methyl ether

Structural Information

Molecular Formula
C16H18O3
SMILES
CC1=CC2=C3C(=C(C(=C2C(C)C)OC)O)COC3=C1
InChI
InChI=1S/C16H18O3/c1-8(2)13-10-5-9(3)6-12-14(10)11(7-19-12)15(17)16(13)18-4/h5-6,8,17H,7H2,1-4H3
InChIKey
ZMCDJIAUWJBTEN-UHFFFAOYSA-N
Compound name
6-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-5-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

258.12558 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13286 159.2
[M+Na]+ 281.11480 169.0
[M-H]- 257.11830 164.3
[M+NH4]+ 276.15940 179.3
[M+K]+ 297.08874 166.7
[M+H-H2O]+ 241.12284 154.3
[M+HCOO]- 303.12378 177.6
[M+CH3COO]- 317.13943 199.4
[M+Na-2H]- 279.10025 162.5
[M]+ 258.12503 164.8
[M]- 258.12613 164.8
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