CID 457197

83626-72-6

Structural Information

Molecular Formula
C18H22N4O8S4
SMILES
C1=CC(=CC=C1N)S(=O)(=O)N[C@@H](CSSC[C@@H](C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N)C(=O)O
InChI
InChI=1S/C18H22N4O8S4/c19-11-1-5-13(6-2-11)33(27,28)21-15(17(23)24)9-31-32-10-16(18(25)26)22-34(29,30)14-7-3-12(20)4-8-14/h1-8,15-16,21-22H,9-10,19-20H2,(H,23,24)(H,25,26)/t15-,16-/m0/s1
InChIKey
FIPMCOYOJDSDBZ-HOTGVXAUSA-N
Compound name
(2R)-2-[(4-aminophenyl)sulfonylamino]-3-[[(2R)-2-[(4-aminophenyl)sulfonylamino]-2-carboxyethyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.03204 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.03932 214.1
[M+Na]+ 573.02126 210.9
[M-H]- 549.02476 209.8
[M+NH4]+ 568.06586 212.8
[M+K]+ 588.99520 201.1
[M+H-H2O]+ 533.02930 204.7
[M+HCOO]- 595.03024 208.7
[M+CH3COO]- 609.04589 244.7
[M+Na-2H]- 571.00671 220.3
[M]+ 550.03149 209.1
[M]- 550.03259 209.1
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.