Ns00117570 (C32H29F3N4O3S)

Structural Information

Molecular Formula

SMILES

C1C=C(N=C1C2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)CCNC[C@@H](C4=CN=CC=C4)O)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C32H29F3N4O3S/c33-32(34,35)26-9-5-23(6-10-26)29-15-16-30(38-29)24-7-13-28(14-8-24)43(41,42)39-27-11-3-22(4-12-27)17-19-37-21-31(40)25-2-1-18-36-20-25/h1-15,18,20,31,37,39-40H,16-17,19,21H2/t31-/m0/s1

InChIKey

ODRPZOGBOVWNQM-HKBQPEDESA-N

Compound name

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[5-[4-(trifluoromethyl)phenyl]-3H-pyrrol-2-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]+	607.198476	238.0
[M+Na]+	629.180418	242.1
[M-H]-	605.183924	245.5
[M+NH4]+	624.225023	237.4
[M+K]+	645.154358	233.2
[M+H-H2O]+	589.188460	223.6
[M+HCOO]-	651.189401	247.3
[M+CH3COO]-	665.205051	257.1
[M+Na-2H]-	627.165866	238.4
[M]+	606.19065142	236.0
[M]-	606.19174858	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.198476

238.0

[M+Na]+

629.180418

242.1

[M-H]-

605.183924

245.5

[M+NH4]+

624.225023

237.4

[M+K]+

645.154358

233.2

[M+H-H2O]+

589.188460

223.6

[M+HCOO]-

651.189401

247.3

[M+CH3COO]-

665.205051

257.1

[M+Na-2H]-

627.165866

238.4

[M]+

606.19065142

236.0

[M]-

606.19174858

236.0

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

Ns00117570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe