5-[4-(acetylamino)benzenesulfonyloxy]sulfapyridine acetate (C21H20N4O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)NC(=O)C

InChI

InChI=1S/C21H20N4O7S2/c1-14(26)23-16-3-8-19(9-4-16)33(28,29)25-21-12-7-18(13-22-21)32-34(30,31)20-10-5-17(6-11-20)24-15(2)27/h3-13H,1-2H3,(H,22,25)(H,23,26)(H,24,27)

InChIKey

JPIUMBXLXMOUNV-UHFFFAOYSA-N

Compound name

[6-[(4-acetamidophenyl)sulfonylamino]-3-pyridinyl] 4-acetamidobenzenesulfonate

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]+	505.084606	212.7
[M+Na]+	527.066548	216.4
[M-H]-	503.070054	219.6
[M+NH4]+	522.111153	216.0
[M+K]+	543.040488	211.3
[M+H-H2O]+	487.074590	202.5
[M+HCOO]-	549.075531	224.0
[M+CH3COO]-	563.091181	240.1
[M+Na-2H]-	525.051996	218.8
[M]+	504.07678142	216.4
[M]-	504.07787858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.084606

212.7

[M+Na]+

527.066548

216.4

[M-H]-

503.070054

219.6

[M+NH4]+

522.111153

216.0

[M+K]+

543.040488

211.3

[M+H-H2O]+

487.074590

202.5

[M+HCOO]-

549.075531

224.0

[M+CH3COO]-

563.091181

240.1

[M+Na-2H]-

525.051996

218.8

[M]+

504.07678142

216.4

[M]-

504.07787858

216.4

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

5-[4-(acetylamino)benzenesulfonyloxy]sulfapyridine acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe