CID 465363

2-[(1-{2-[2-(1-carboxy-ethylcarbamoyl)-phenyldisulfanyl]-phenyl}-methanoyl)-amino]-propionic acid

Structural Information

Molecular Formula
C20H20N2O6S2
SMILES
C[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C20H20N2O6S2/c1-11(19(25)26)21-17(23)13-7-3-5-9-15(13)29-30-16-10-6-4-8-14(16)18(24)22-12(2)20(27)28/h3-12H,1-2H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t11-,12-/m0/s1
InChIKey
YGWPTNYFJXFFNM-RYUDHWBXSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxyethyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.0763 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08358 200.2
[M+Na]+ 471.06552 200.4
[M-H]- 447.06902 201.9
[M+NH4]+ 466.11012 206.1
[M+K]+ 487.03946 195.9
[M+H-H2O]+ 431.07356 191.7
[M+HCOO]- 493.07450 206.0
[M+CH3COO]- 507.09015 229.2
[M+Na-2H]- 469.05097 196.2
[M]+ 448.07575 201.7
[M]- 448.07685 201.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.