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 209.1
[M+Na]+ 575.07778 210.8
[M-H]- 551.08128 208.0
[M+NH4]+ 570.12238 207.5
[M+K]+ 591.05172 205.4
[M+H-H2O]+ 535.08582 200.5
[M+HCOO]- 597.08676 210.6
[M+CH3COO]- 611.10241 246.8
[M+Na-2H]- 573.06323 215.1
[M]+ 552.08801 213.4
[M]- 552.08911 213.4
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.