N,n'-dibenzoyl-l-cystine (C20H20N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C20H20N2O6S2/c23-17(13-7-3-1-4-8-13)21-15(19(25)26)11-29-30-12-16(20(27)28)22-18(24)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t15-,16-/m0/s1

InChIKey

GUTXMPQWQSOAIY-HOTGVXAUSA-N

Compound name

(2R)-2-benzamido-3-[[(2R)-2-benzamido-2-carboxyethyl]disulfanyl]propanoic 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]+	449.083576	200.4
[M+Na]+	471.065518	199.1
[M-H]-	447.069024	201.4
[M+NH4]+	466.110123	205.7
[M+K]+	487.039458	194.5
[M+H-H2O]+	431.073560	191.5
[M+HCOO]-	493.074501	206.4
[M+CH3COO]-	507.090151	226.5
[M+Na-2H]-	469.050966	197.7
[M]+	448.07575142	201.0
[M]-	448.07684858	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.083576

200.4

[M+Na]+

471.065518

199.1

[M-H]-

447.069024

201.4

[M+NH4]+

466.110123

205.7

[M+K]+

487.039458

194.5

[M+H-H2O]+

431.073560

191.5

[M+HCOO]-

493.074501

206.4

[M+CH3COO]-

507.090151

226.5

[M+Na-2H]-

469.050966

197.7

[M]+

448.07575142

201.0

[M]-

448.07684858

201.0

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

N,n'-dibenzoyl-l-cystine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe