PubChemLite - 2-(2-{2-[(bis-methoxycarbonyl-methyl)-carbamoyl]-phenyldisulfanyl}-benzoylamino)-malonic acid dimethyl ester (C24H24N2O10S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24N2O10S2/c1-33-21(29)17(22(30)34-2)25-19(27)13-9-5-7-11-15(13)37-38-16-12-8-6-10-14(16)20(28)26-18(23(31)35-3)24(32)36-4/h5-12,17-18H,1-4H3,(H,25,27)(H,26,28)

InChIKey

PZUAVKXSROJVOX-UHFFFAOYSA-N

Compound name

dimethyl 2-[[2-[[2-[(1,3-dimethoxy-1,3-dioxopropan-2-yl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanedioate

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]+	565.09448	226.4
[M+Na]+	587.07642	224.0
[M-H]-	563.07992	229.9
[M+NH4]+	582.12102	228.2
[M+K]+	603.05036	224.0
[M+H-H2O]+	547.08446	216.5
[M+HCOO]-	609.08540	233.0
[M+CH3COO]-	623.10105	251.0
[M+Na-2H]-	585.06187	221.7
[M]+	564.08665	235.3
[M]-	564.08775	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.09448

226.4

[M+Na]+

587.07642

224.0

[M-H]-

563.07992

229.9

[M+NH4]+

582.12102

228.2

[M+K]+

603.05036

224.0

[M+H-H2O]+

547.08446

216.5

[M+HCOO]-

609.08540

233.0

[M+CH3COO]-

623.10105

251.0

[M+Na-2H]-

585.06187

221.7

[M]+

564.08665

235.3

[M]-

564.08775

235.3

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

2-(2-{2-[(bis-methoxycarbonyl-methyl)-carbamoyl]-phenyldisulfanyl}-benzoylamino)-malonic acid dimethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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