CID 6483557

Methyl 2-acetamido-3-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoate

Structural Information

Molecular Formula
C19H21N3O6S3
SMILES
CC(=O)NC(CSSC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C(=O)OC
InChI
InChI=1S/C19H21N3O6S3/c1-12(23)21-16(19(25)28-2)11-29-30-17-6-4-3-5-15(17)18(24)22-13-7-9-14(10-8-13)31(20,26)27/h3-10,16H,11H2,1-2H3,(H,21,23)(H,22,24)(H2,20,26,27)
InChIKey
WQCJHEUOBVVRJX-UHFFFAOYSA-N
Compound name
methyl 2-acetamido-3-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

483.05923 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.06651 207.7
[M+Na]+ 506.04845 208.5
[M-H]- 482.05195 210.0
[M+NH4]+ 501.09305 212.7
[M+K]+ 522.02239 201.6
[M+H-H2O]+ 466.05649 198.4
[M+HCOO]- 528.05743 211.5
[M+CH3COO]- 542.07308 236.4
[M+Na-2H]- 504.03390 208.5
[M]+ 483.05868 209.2
[M]- 483.05978 209.2
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.