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

0
Patents

356.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.20604 187.7
[M+Na]+ 379.18798 193.4
[M-H]- 355.19148 194.0
[M+NH4]+ 374.23258 199.7
[M+K]+ 395.16192 190.9
[M+H-H2O]+ 339.19602 179.4
[M+HCOO]- 401.19696 202.8
[M+CH3COO]- 415.21261 215.4
[M+Na-2H]- 377.17343 191.1
[M]+ 356.19821 190.9
[M]- 356.19931 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

No patent data available for this compound.