Butanediamide, n-(3-hydroxypropyl)-n'-(4-((((oxo(2-phenylethyl)amino)acetyl)amino)sulfonyl)phenyl)- (C23H28N4O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCNC(=O)C(=O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CCC(=O)NCCCO

InChI

InChI=1S/C23H28N4O7S/c28-16-4-14-24-20(29)11-12-21(30)26-18-7-9-19(10-8-18)35(33,34)27-23(32)22(31)25-15-13-17-5-2-1-3-6-17/h1-3,5-10,28H,4,11-16H2,(H,24,29)(H,25,31)(H,26,30)(H,27,32)

InChIKey

SBVSHDFLNAACLL-UHFFFAOYSA-N

Compound name

N-(3-hydroxypropyl)-N'-[4-[[2-oxo-2-(2-phenylethylamino)acetyl]sulfamoyl]phenyl]butanediamide

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]+	505.175156	214.8
[M+Na]+	527.157098	213.3
[M-H]-	503.160604	217.9
[M+NH4]+	522.201703	218.2
[M+K]+	543.131038	210.3
[M+H-H2O]+	487.165140	204.4
[M+HCOO]-	549.166081	230.0
[M+CH3COO]-	563.181731	243.5
[M+Na-2H]-	525.142546	215.7
[M]+	504.16733142	216.6
[M]-	504.16842858	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.175156

214.8

[M+Na]+

527.157098

213.3

[M-H]-

503.160604

217.9

[M+NH4]+

522.201703

218.2

[M+K]+

543.131038

210.3

[M+H-H2O]+

487.165140

204.4

[M+HCOO]-

549.166081

230.0

[M+CH3COO]-

563.181731

243.5

[M+Na-2H]-

525.142546

215.7

[M]+

504.16733142

216.6

[M]-

504.16842858

216.6

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

Butanediamide, n-(3-hydroxypropyl)-n'-(4-((((oxo(2-phenylethyl)amino)acetyl)amino)sulfonyl)phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe