PubChemLite - Einecs 262-122-2 (C41H57ClN2O8S2)

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)O

InChI

InChI=1S/C41H57ClN2O8S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-53(48,49)44-31-19-28-36(42)37(30-31)43-40(47)38(39(46)41(2,3)4)52-33-22-26-35(27-23-33)54(50,51)34-24-20-32(45)21-25-34/h19-28,30,38,44-45H,5-18,29H2,1-4H3,(H,43,47)

InChIKey

KNWWADFQECPVGP-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(hexadecylsulfonylamino)phenyl]-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-4,4-dimethyl-3-oxopentanamide

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]+	805.33174	283.2
[M+Na]+	827.31368	278.5
[M-H]-	803.31718	286.9
[M+NH4]+	822.35828	276.5
[M+K]+	843.28762	272.5
[M+H-H2O]+	787.32172	272.7
[M+HCOO]-	849.32266	280.9
[M+CH3COO]-	863.33831	291.8
[M+Na-2H]-	825.29913	282.3
[M]+	804.32391	295.0
[M]-	804.32501	295.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

805.33174

283.2

[M+Na]+

827.31368

278.5

[M-H]-

803.31718

286.9

[M+NH4]+

822.35828

276.5

[M+K]+

843.28762

272.5

[M+H-H2O]+

787.32172

272.7

[M+HCOO]-

849.32266

280.9

[M+CH3COO]-

863.33831

291.8

[M+Na-2H]-

825.29913

282.3

[M]+

804.32391

295.0

[M]-

804.32501

295.0

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

Einecs 262-122-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe