CID 3046432

7-(2-hydroxy-3-methylaminopropoxy)-2,2-dimethyl-4-phenylchroman hydrochloride

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC1(CC(C2=C(O1)C=C(C=C2)OCC(CNC)O)C3=CC=CC=C3)C
InChI
InChI=1S/C21H27NO3/c1-21(2)12-19(15-7-5-4-6-8-15)18-10-9-17(11-20(18)25-21)24-14-16(23)13-22-3/h4-11,16,19,22-23H,12-14H2,1-3H3
InChIKey
BGDUYVJNHQBJAK-UHFFFAOYSA-N
Compound name
1-[(2,2-dimethyl-4-phenyl-3,4-dihydrochromen-7-yl)oxy]-3-(methylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

341.1991 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 183.9
[M+Na]+ 364.18832 188.9
[M-H]- 340.19182 190.1
[M+NH4]+ 359.23292 197.9
[M+K]+ 380.16226 186.0
[M+H-H2O]+ 324.19636 175.5
[M+HCOO]- 386.19730 200.9
[M+CH3COO]- 400.21295 214.0
[M+Na-2H]- 362.17377 187.9
[M]+ 341.19855 184.5
[M]- 341.19965 184.5
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

patents stripe