PubChemLite - 2-[[2-[[2-[(2-hydroxy-1,1-dimethyl-2-oxo-ethyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-2-methyl-propanoic acid (C22H24N2O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(C)(C)C(=O)O

InChI

InChI=1S/C22H24N2O6S2/c1-21(2,19(27)28)23-17(25)13-9-5-7-11-15(13)31-32-16-12-8-6-10-14(16)18(26)24-22(3,4)20(29)30/h5-12H,1-4H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

InChIKey

OIOKEJXWVWOYOF-UHFFFAOYSA-N

Compound name

2-[[2-[[2-(2-carboxypropan-2-ylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]-2-methylpropanoic 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]+	477.11485	207.8
[M+Na]+	499.09679	208.1
[M-H]-	475.10029	209.4
[M+NH4]+	494.14139	212.8
[M+K]+	515.07073	203.6
[M+H-H2O]+	459.10483	199.7
[M+HCOO]-	521.10577	212.3
[M+CH3COO]-	535.12142	233.7
[M+Na-2H]-	497.08224	207.7
[M]+	476.10702	210.0
[M]-	476.10812	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.11485

207.8

[M+Na]+

499.09679

208.1

[M-H]-

475.10029

209.4

[M+NH4]+

494.14139

212.8

[M+K]+

515.07073

203.6

[M+H-H2O]+

459.10483

199.7

[M+HCOO]-

521.10577

212.3

[M+CH3COO]-

535.12142

233.7

[M+Na-2H]-

497.08224

207.7

[M]+

476.10702

210.0

[M]-

476.10812

210.0

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

2-[[2-[[2-[(2-hydroxy-1,1-dimethyl-2-oxo-ethyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]-2-methyl-propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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