PubChemLite - 2,2'-dithiobis(n-(4-ethylbenzoate)benzamide) (C32H28N2O6S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C(=O)OCC

InChI

InChI=1S/C32H28N2O6S2/c1-3-39-31(37)21-13-17-23(18-14-21)33-29(35)25-9-5-7-11-27(25)41-42-28-12-8-6-10-26(28)30(36)34-24-19-15-22(16-20-24)32(38)40-4-2/h5-20H,3-4H2,1-2H3,(H,33,35)(H,34,36)

InChIKey

YATYILBUKWQZJR-UHFFFAOYSA-N

Compound name

ethyl 4-[[2-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]benzoate

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]+	601.14613	241.4
[M+Na]+	623.12807	242.2
[M-H]-	599.13157	251.3
[M+NH4]+	618.17267	242.3
[M+K]+	639.10201	236.3
[M+H-H2O]+	583.13611	229.5
[M+HCOO]-	645.13705	251.2
[M+CH3COO]-	659.15270	258.8
[M+Na-2H]-	621.11352	239.2
[M]+	600.13830	246.7
[M]-	600.13940	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.14613

241.4

[M+Na]+

623.12807

242.2

[M-H]-

599.13157

251.3

[M+NH4]+

618.17267

242.3

[M+K]+

639.10201

236.3

[M+H-H2O]+

583.13611

229.5

[M+HCOO]-

645.13705

251.2

[M+CH3COO]-

659.15270

258.8

[M+Na-2H]-

621.11352

239.2

[M]+

600.13830

246.7

[M]-

600.13940

246.7

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-ethylbenzoate)benzamide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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