PubChemLite - Bpa-cortho-c'ortho-smx (C25H25N3O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	480.15878	214.4
[M+Na]+	502.14072	221.5
[M-H]-	478.14422	224.8
[M+NH4]+	497.18532	219.4
[M+K]+	518.11466	216.6
[M+H-H2O]+	462.14876	205.6
[M+HCOO]-	524.14970	227.8
[M+CH3COO]-	538.16535	236.2
[M+Na-2H]-	500.12617	216.0
[M]+	479.15095	217.2
[M]-	479.15205	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.15878

214.4

[M+Na]+

502.14072

221.5

[M-H]-

478.14422

224.8

[M+NH4]+

497.18532

219.4

[M+K]+

518.11466

216.6

[M+H-H2O]+

462.14876

205.6

[M+HCOO]-

524.14970

227.8

[M+CH3COO]-

538.16535

236.2

[M+Na-2H]-

500.12617

216.0

[M]+

479.15095

217.2

[M]-

479.15205

217.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bpa-cortho-c'ortho-smx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe