PubChemLite - Einecs 260-427-5 (C48H63ClN2O8S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCS(=O)(=O)NC1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)OC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C48H63ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-60(54,55)51-38-24-33-43(49)44(35-38)50-47(53)45(46(52)48(2,3)4)59-40-27-31-42(32-28-40)61(56,57)41-29-25-39(26-30-41)58-36-37-22-19-18-20-23-37/h18-20,22-33,35,45,51H,5-17,21,34,36H2,1-4H3,(H,50,53)

InChIKey

WUJTWJZEQRSSPU-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide

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]+	895.37874	303.5
[M+Na]+	917.36068	297.2
[M-H]-	893.36418	310.3
[M+NH4]+	912.40528	293.2
[M+K]+	933.33462	291.8
[M+H-H2O]+	877.36872	290.7
[M+HCOO]-	939.36966	301.6
[M+CH3COO]-	953.38531	307.4
[M+Na-2H]-	915.34613	303.0
[M]+	894.37091	316.1
[M]-	894.37201	316.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

895.37874

303.5

[M+Na]+

917.36068

297.2

[M-H]-

893.36418

310.3

[M+NH4]+

912.40528

293.2

[M+K]+

933.33462

291.8

[M+H-H2O]+

877.36872

290.7

[M+HCOO]-

939.36966

301.6

[M+CH3COO]-

953.38531

307.4

[M+Na-2H]-

915.34613

303.0

[M]+

894.37091

316.1

[M]-

894.37201

316.1

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

Einecs 260-427-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe