PubChemLite - 2,2'-dithiobis[n-(4-isobutoxyphenyl)benzamide] (C34H36N2O4S2)

Structural Information

Molecular Formula

SMILES

CCC(C)OC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)OC(C)CC

InChI

InChI=1S/C34H36N2O4S2/c1-5-23(3)39-27-19-15-25(16-20-27)35-33(37)29-11-7-9-13-31(29)41-42-32-14-10-8-12-30(32)34(38)36-26-17-21-28(22-18-26)40-24(4)6-2/h7-24H,5-6H2,1-4H3,(H,35,37)(H,36,38)

InChIKey

OTGVXGFPQYUMIU-UHFFFAOYSA-N

Compound name

N-(4-butan-2-yloxyphenyl)-2-[[2-[(4-butan-2-yloxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide

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]+	601.21898	242.9
[M+Na]+	623.20092	243.0
[M-H]-	599.20442	252.3
[M+NH4]+	618.24552	244.1
[M+K]+	639.17486	236.2
[M+H-H2O]+	583.20896	230.9
[M+HCOO]-	645.20990	251.4
[M+CH3COO]-	659.22555	262.3
[M+Na-2H]-	621.18637	239.2
[M]+	600.21115	247.7
[M]-	600.21225	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.21898

242.9

[M+Na]+

623.20092

243.0

[M-H]-

599.20442

252.3

[M+NH4]+

618.24552

244.1

[M+K]+

639.17486

236.2

[M+H-H2O]+

583.20896

230.9

[M+HCOO]-

645.20990

251.4

[M+CH3COO]-

659.22555

262.3

[M+Na-2H]-

621.18637

239.2

[M]+

600.21115

247.7

[M]-

600.21225

247.7

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

2,2'-dithiobis[n-(4-isobutoxyphenyl)benzamide]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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