PubChemLite - 93919-52-9 (C35H48N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1NS(=O)(=O)C2=CC=CC=C2)C)CC(=O)NCCCCOC3=C(C=C(C=C3)C(C)(C)C)C(C)(C)C)O)C

InChI

InChI=1S/C35H48N2O5S/c1-23-24(2)33(39)28(25(3)32(23)37-43(40,41)27-15-11-10-12-16-27)22-31(38)36-19-13-14-20-42-30-18-17-26(34(4,5)6)21-29(30)35(7,8)9/h10-12,15-18,21,37,39H,13-14,19-20,22H2,1-9H3,(H,36,38)

InChIKey

VNZJJOWHMXUFKW-UHFFFAOYSA-N

Compound name

2-[5-(benzenesulfonamido)-2-hydroxy-3,4,6-trimethylphenyl]-N-[4-(2,4-ditert-butylphenoxy)butyl]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]+	609.33565	251.0
[M+Na]+	631.31759	253.1
[M-H]-	607.32109	258.0
[M+NH4]+	626.36219	252.7
[M+K]+	647.29153	248.4
[M+H-H2O]+	591.32563	240.5
[M+HCOO]-	653.32657	260.2
[M+CH3COO]-	667.34222	268.2
[M+Na-2H]-	629.30304	248.9
[M]+	608.32782	258.4
[M]-	608.32892	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.33565

251.0

[M+Na]+

631.31759

253.1

[M-H]-

607.32109

258.0

[M+NH4]+

626.36219

252.7

[M+K]+

647.29153

248.4

[M+H-H2O]+

591.32563

240.5

[M+HCOO]-

653.32657

260.2

[M+CH3COO]-

667.34222

268.2

[M+Na-2H]-

629.30304

248.9

[M]+

608.32782

258.4

[M]-

608.32892

258.4

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

93919-52-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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