CID 44257187

Nitenin

Structural Information

Molecular Formula
C22H28O4
SMILES
CC(C)(CCC1=C(C=C(C2=C1O[C@@H](CC2)C3=CC=CC=C3)OC)OC)O
InChI
InChI=1S/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3/t18-/m0/s1
InChIKey
LUGSEMDQUBBXEJ-SFHVURJKSA-N
Compound name
4-[(2S)-5,7-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-2-methylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

356.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.206036 187.7
[M+Na]+ 379.187978 193.4
[M-H]- 355.191484 194.0
[M+NH4]+ 374.232583 199.7
[M+K]+ 395.161918 190.9
[M+H-H2O]+ 339.196020 179.4
[M+HCOO]- 401.196961 202.8
[M+CH3COO]- 415.212611 215.4
[M+Na-2H]- 377.173426 191.1
[M]+ 356.19821142 190.9
[M]- 356.19930858 190.9
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