PubChemLite - N-(4-{[(3-{2-[3-(cyclopropylphenylmethyl)-4-hydroxy-2-oxopyran-6-yl]butyl}phenyl)amino]sulfonyl}phenyl)acetamide (C33H34N2O6S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O

InChI

InChI=1S/C33H34N2O6S/c1-3-23(30-20-29(37)32(33(38)41-30)31(25-12-13-25)24-9-5-4-6-10-24)18-22-8-7-11-27(19-22)35-42(39,40)28-16-14-26(15-17-28)34-21(2)36/h4-11,14-17,19-20,23,25,31,35,37H,3,12-13,18H2,1-2H3,(H,34,36)

InChIKey

NOFPBICYGZGEFH-UHFFFAOYSA-N

Compound name

N-[4-[[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]sulfamoyl]phenyl]acetamide

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]+	587.22103	224.7
[M+Na]+	609.20297	227.9
[M-H]-	585.20647	238.2
[M+NH4]+	604.24757	220.4
[M+K]+	625.17691	224.0
[M+H-H2O]+	569.21101	214.6
[M+HCOO]-	631.21195	238.0
[M+CH3COO]-	645.22760	258.8
[M+Na-2H]-	607.18842	224.8
[M]+	586.21320	230.6
[M]-	586.21430	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.22103

224.7

[M+Na]+

609.20297

227.9

[M-H]-

585.20647

238.2

[M+NH4]+

604.24757

220.4

[M+K]+

625.17691

224.0

[M+H-H2O]+

569.21101

214.6

[M+HCOO]-

631.21195

238.0

[M+CH3COO]-

645.22760

258.8

[M+Na-2H]-

607.18842

224.8

[M]+

586.21320

230.6

[M]-

586.21430

230.6

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

N-(4-{[(3-{2-[3-(cyclopropylphenylmethyl)-4-hydroxy-2-oxopyran-6-yl]butyl}phenyl)amino]sulfonyl}phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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