CID 172643731

Bpa-cortho-c'ortho-smx

Structural Information

Molecular Formula
C25H25N3O5S
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC(=C(C=C2)N)C3=C(C=CC(=C3)C(C)(C)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C25H25N3O5S/c1-15-12-24(27-33-15)28-34(31,32)19-9-10-22(26)20(14-19)21-13-17(6-11-23(21)30)25(2,3)16-4-7-18(29)8-5-16/h4-14,29-30H,26H2,1-3H3,(H,27,28)
InChIKey
DTJQREBNLDTCGK-UHFFFAOYSA-N
Compound name
4-amino-3-[2-hydroxy-5-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.1515 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.15878 215.3
[M+Na]+ 502.14072 227.2
[M+NH4]+ 497.18532 219.6
[M+K]+ 518.11466 222.9
[M-H]- 478.14422 222.0
[M+Na-2H]- 500.12617 223.0
[M]+ 479.15095 219.3
[M]- 479.15205 219.3
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

No patent data available for this compound.