PubChemLite - 2,2'-dithiobis(n-phenylaceticacid)benzamide) (C30H24N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)CC(=O)O)SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)CC(=O)O

InChI

InChI=1S/C30H24N2O6S2/c33-27(34)17-19-9-13-21(14-10-19)31-29(37)23-5-1-3-7-25(23)39-40-26-8-4-2-6-24(26)30(38)32-22-15-11-20(12-16-22)18-28(35)36/h1-16H,17-18H2,(H,31,37)(H,32,38)(H,33,34)(H,35,36)

InChIKey

IUGOMRJDGNTFTM-UHFFFAOYSA-N

Compound name

2-[4-[[2-[[2-[[4-(carboxymethyl)phenyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]phenyl]acetic acid

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]+	573.11488	229.9
[M+Na]+	595.09682	230.4
[M-H]-	571.10032	237.3
[M+NH4]+	590.14142	230.3
[M+K]+	611.07076	223.5
[M+H-H2O]+	555.10486	219.1
[M+HCOO]-	617.10580	237.5
[M+CH3COO]-	631.12145	250.9
[M+Na-2H]-	593.08227	228.3
[M]+	572.10705	231.5
[M]-	572.10815	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.11488

229.9

[M+Na]+

595.09682

230.4

[M-H]-

571.10032

237.3

[M+NH4]+

590.14142

230.3

[M+K]+

611.07076

223.5

[M+H-H2O]+

555.10486

219.1

[M+HCOO]-

617.10580

237.5

[M+CH3COO]-

631.12145

250.9

[M+Na-2H]-

593.08227

228.3

[M]+

572.10705

231.5

[M]-

572.10815

231.5

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-phenylaceticacid)benzamide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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