CID 6483558

Schembl8804687

Structural Information

Molecular Formula
C18H19N3O6S3
SMILES
CC(=O)NC(CSSC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C18H19N3O6S3/c1-11(22)20-15(18(24)25)10-28-29-16-5-3-2-4-14(16)17(23)21-12-6-8-13(9-7-12)30(19,26)27/h2-9,15H,10H2,1H3,(H,20,22)(H,21,23)(H,24,25)(H2,19,26,27)
InChIKey
QTDKOIPCIFSLQY-UHFFFAOYSA-N
Compound name
2-acetamido-3-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

469.0436 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.05088 202.3
[M+Na]+ 492.03282 203.0
[M-H]- 468.03632 203.2
[M+NH4]+ 487.07742 207.1
[M+K]+ 508.00676 195.5
[M+H-H2O]+ 452.04086 193.4
[M+HCOO]- 514.04180 205.0
[M+CH3COO]- 528.05745 232.4
[M+Na-2H]- 490.01827 203.3
[M]+ 469.04305 201.9
[M]- 469.04415 201.9
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

patents stripe