Ns00117823 (C32H29F3N4O4S)

Structural Information

Molecular Formula

SMILES

C1C=C(N=C1C2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)CCNCC(C4=C[N+](=CC=C4)[O-])O)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C32H29F3N4O4S/c33-32(34,35)26-9-5-23(6-10-26)29-15-16-30(37-29)24-7-13-28(14-8-24)44(42,43)38-27-11-3-22(4-12-27)17-18-36-20-31(40)25-2-1-19-39(41)21-25/h1-15,19,21,31,36,38,40H,16-18,20H2

InChIKey

YLISOGVYLXTXCH-UHFFFAOYSA-N

Compound name

N-[4-[2-[[2-hydroxy-2-(1-oxidopyridin-1-ium-3-yl)ethyl]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]+	623.193436	238.6
[M+Na]+	645.175378	240.7
[M-H]-	621.178884	245.0
[M+NH4]+	640.219983	236.0
[M+K]+	661.149318	227.1
[M+H-H2O]+	605.183420	228.3
[M+HCOO]-	667.184361	246.7
[M+CH3COO]-	681.200011	250.0
[M+Na-2H]-	643.160826	241.8
[M]+	622.18561142	233.4
[M]-	622.18670858	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.193436

238.6

[M+Na]+

645.175378

240.7

[M-H]-

621.178884

245.0

[M+NH4]+

640.219983

236.0

[M+K]+

661.149318

227.1

[M+H-H2O]+

605.183420

228.3

[M+HCOO]-

667.184361

246.7

[M+CH3COO]-

681.200011

250.0

[M+Na-2H]-

643.160826

241.8

[M]+

622.18561142

233.4

[M]-

622.18670858

233.4

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

Ns00117823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe