PubChemLite - 98051-85-5 (C30H28N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NCC(C2=CC(=C(C=C2)O)O)O)SSC3=CC=CC=C3C(=O)NCC(C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C30H28N2O8S2/c33-21-11-9-17(13-23(21)35)25(37)15-31-29(39)19-5-1-3-7-27(19)41-42-28-8-4-2-6-20(28)30(40)32-16-26(38)18-10-12-22(34)24(36)14-18/h1-14,25-26,33-38H,15-16H2,(H,31,39)(H,32,40)

InChIKey

MMWJLBJCNJDLCM-UHFFFAOYSA-N

Compound name

N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-2-[[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]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]+	609.13598	228.7
[M+Na]+	631.11792	227.0
[M-H]-	607.12142	231.1
[M+NH4]+	626.16252	225.3
[M+K]+	647.09186	221.3
[M+H-H2O]+	591.12596	219.0
[M+HCOO]-	653.12690	230.5
[M+CH3COO]-	667.14255	252.7
[M+Na-2H]-	629.10337	226.5
[M]+	608.12815	228.7
[M]-	608.12925	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.13598

228.7

[M+Na]+

631.11792

227.0

[M-H]-

607.12142

231.1

[M+NH4]+

626.16252

225.3

[M+K]+

647.09186

221.3

[M+H-H2O]+

591.12596

219.0

[M+HCOO]-

653.12690

230.5

[M+CH3COO]-

667.14255

252.7

[M+Na-2H]-

629.10337

226.5

[M]+

608.12815

228.7

[M]-

608.12925

228.7

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

98051-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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