PubChemLite - (+/-)-3-{2-[2-(2-carboxy-1-phenyl-ethylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-3-phenyl-propionic acid (C32H28N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H28N2O6S2/c35-29(36)19-25(21-11-3-1-4-12-21)33-31(39)23-15-7-9-17-27(23)41-42-28-18-10-8-16-24(28)32(40)34-26(20-30(37)38)22-13-5-2-6-14-22/h1-18,25-26H,19-20H2,(H,33,39)(H,34,40)(H,35,36)(H,37,38)

InChIKey

GKBRKVRZDXXKAM-UHFFFAOYSA-N

Compound name

3-[[2-[[2-[(2-carboxy-1-phenylethyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-phenylpropanoic 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]+	601.14613	235.1
[M+Na]+	623.12807	232.5
[M-H]-	599.13157	241.4
[M+NH4]+	618.17267	233.7
[M+K]+	639.10201	226.7
[M+H-H2O]+	583.13611	224.5
[M+HCOO]-	645.13705	240.2
[M+CH3COO]-	659.15270	255.4
[M+Na-2H]-	621.11352	232.7
[M]+	600.13830	235.6
[M]-	600.13940	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.14613

235.1

[M+Na]+

623.12807

232.5

[M-H]-

599.13157

241.4

[M+NH4]+

618.17267

233.7

[M+K]+

639.10201

226.7

[M+H-H2O]+

583.13611

224.5

[M+HCOO]-

645.13705

240.2

[M+CH3COO]-

659.15270

255.4

[M+Na-2H]-

621.11352

232.7

[M]+

600.13830

235.6

[M]-

600.13940

235.6

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

(+/-)-3-{2-[2-(2-carboxy-1-phenyl-ethylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-3-phenyl-propionic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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