CID 21737

N,n-bis-(2-quinoxaloyl)-l-cystine

Structural Information

Molecular Formula
C24H20N6O6S2
SMILES
C1=CC=C2C(=C1)N=CC(=N2)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)C3=NC4=CC=CC=C4N=C3)C(=O)O
InChI
InChI=1S/C24H20N6O6S2/c31-21(17-9-25-13-5-1-3-7-15(13)27-17)29-19(23(33)34)11-37-38-12-20(24(35)36)30-22(32)18-10-26-14-6-2-4-8-16(14)28-18/h1-10,19-20H,11-12H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,20-/m0/s1
InChIKey
PEPWIWUOQKCPTL-PMACEKPBSA-N
Compound name
(2R)-3-[[(2R)-2-carboxy-2-(quinoxaline-2-carbonylamino)ethyl]disulfanyl]-2-(quinoxaline-2-carbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.08856 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.09584 207.4
[M+Na]+ 575.07778 215.9
[M+NH4]+ 570.12238 209.2
[M+K]+ 591.05172 210.6
[M-H]- 551.08128 207.5
[M+Na-2H]- 573.06323 212.4
[M]+ 552.08801 208.8
[M]- 552.08911 208.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.