PubChemLite - Cyclopentanecarboxylic acid, 1,1'-[dithiobis[(2,1-phenylenecarbonyl)imino]bis[- (C26H28N2O6S2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)(C(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4(CCCC4)C(=O)O

InChI

InChI=1S/C26H28N2O6S2/c29-21(27-25(23(31)32)13-5-6-14-25)17-9-1-3-11-19(17)35-36-20-12-4-2-10-18(20)22(30)28-26(24(33)34)15-7-8-16-26/h1-4,9-12H,5-8,13-16H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

InChIKey

XJJBSNMXENFZLR-UHFFFAOYSA-N

Compound name

1-[[2-[[2-[(1-carboxycyclopentyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]cyclopentane-1-carboxylic 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]+	529.14613	220.4
[M+Na]+	551.12807	220.0
[M-H]-	527.13157	227.7
[M+NH4]+	546.17267	230.4
[M+K]+	567.10201	216.1
[M+H-H2O]+	511.13611	215.4
[M+HCOO]-	573.13705	226.1
[M+CH3COO]-	587.15270	237.0
[M+Na-2H]-	549.11352	217.8
[M]+	528.13830	219.1
[M]-	528.13940	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.14613

220.4

[M+Na]+

551.12807

220.0

[M-H]-

527.13157

227.7

[M+NH4]+

546.17267

230.4

[M+K]+

567.10201

216.1

[M+H-H2O]+

511.13611

215.4

[M+HCOO]-

573.13705

226.1

[M+CH3COO]-

587.15270

237.0

[M+Na-2H]-

549.11352

217.8

[M]+

528.13830

219.1

[M]-

528.13940

219.1

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

Cyclopentanecarboxylic acid, 1,1'-[dithiobis[(2,1-phenylenecarbonyl)imino]bis[-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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