PubChemLite - (+/-)-2-{2-[2-(1-carboxy-2-cyclopentyl-ethylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-3-cyclopentyl-propionic acid (C30H36N2O6S2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC(CC4CCCC4)C(=O)O

InChI

InChI=1S/C30H36N2O6S2/c33-27(31-23(29(35)36)17-19-9-1-2-10-19)21-13-5-7-15-25(21)39-40-26-16-8-6-14-22(26)28(34)32-24(30(37)38)18-20-11-3-4-12-20/h5-8,13-16,19-20,23-24H,1-4,9-12,17-18H2,(H,31,33)(H,32,34)(H,35,36)(H,37,38)

InChIKey

AVGZGYJZLNKBEG-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[(1-carboxy-2-cyclopentylethyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-3-cyclopentylpropanoic 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]+	585.20878	235.7
[M+Na]+	607.19072	230.7
[M-H]-	583.19422	242.4
[M+NH4]+	602.23532	239.3
[M+K]+	623.16466	227.0
[M+H-H2O]+	567.19876	229.0
[M+HCOO]-	629.19970	238.2
[M+CH3COO]-	643.21535	250.7
[M+Na-2H]-	605.17617	226.4
[M]+	584.20095	233.4
[M]-	584.20205	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.20878

235.7

[M+Na]+

607.19072

230.7

[M-H]-

583.19422

242.4

[M+NH4]+

602.23532

239.3

[M+K]+

623.16466

227.0

[M+H-H2O]+

567.19876

229.0

[M+HCOO]-

629.19970

238.2

[M+CH3COO]-

643.21535

250.7

[M+Na-2H]-

605.17617

226.4

[M]+

584.20095

233.4

[M]-

584.20205

233.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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