Nsc345718 (C12H22N2O10S4)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CS(=O)CS(=O)CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C12H22N2O10S4/c1-28(23,24)7-27(22)6-26(21)5-25(20)4-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h8-9H,2-7,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)

InChIKey

YJXVNZXKWINDJO-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-carboxy-2-(methylsulfonylmethylsulfinylmethylsulfinylmethylsulfinyl)ethyl]amino]-5-oxopentanoic 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]+	483.022996	200.2
[M+Na]+	505.004938	195.0
[M-H]-	481.008444	206.3
[M+NH4]+	500.049543	213.4
[M+K]+	520.978878	188.1
[M+H-H2O]+	465.012980	191.6
[M+HCOO]-	527.013921	200.1
[M+CH3COO]-	541.029571	228.6
[M+Na-2H]-	502.990386	198.4
[M]+	482.01517142	207.3
[M]-	482.01626858	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.022996

200.2

[M+Na]+

505.004938

195.0

[M-H]-

481.008444

206.3

[M+NH4]+

500.049543

213.4

[M+K]+

520.978878

188.1

[M+H-H2O]+

465.012980

191.6

[M+HCOO]-

527.013921

200.1

[M+CH3COO]-

541.029571

228.6

[M+Na-2H]-

502.990386

198.4

[M]+

482.01517142

207.3

[M]-

482.01626858

207.3

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

Nsc345718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe