CID 44439

Sulfinalol

Structural Information

Molecular Formula
C20H27NO4S
SMILES
CC(CCC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)S(=O)C)O
InChI
InChI=1S/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3
InChIKey
PAQZZCOZHPGCFW-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]-2-methylsulfinylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2292
Patents

377.16608 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17336 189.2
[M+Na]+ 400.15530 198.9
[M+NH4]+ 395.19990 194.8
[M+K]+ 416.12924 192.0
[M-H]- 376.15880 191.6
[M+Na-2H]- 398.14075 193.7
[M]+ 377.16553 191.5
[M]- 377.16663 191.5
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