CID 6483561

Schembl8803265

Structural Information

Molecular Formula
C18H21N3O5S3
SMILES
CC(C)(C(C(=O)O)N)SSC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C18H21N3O5S3/c1-18(2,15(19)17(23)24)28-27-14-6-4-3-5-13(14)16(22)21-11-7-9-12(10-8-11)29(20,25)26/h3-10,15H,19H2,1-2H3,(H,21,22)(H,23,24)(H2,20,25,26)
InChIKey
KHVHVWDBXPTKLT-UHFFFAOYSA-N
Compound name
2-amino-3-methyl-3-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

455.06433 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.07161 199.9
[M+Na]+ 478.05355 201.3
[M-H]- 454.05705 200.5
[M+NH4]+ 473.09815 205.3
[M+K]+ 494.02749 193.4
[M+H-H2O]+ 438.06159 191.4
[M+HCOO]- 500.06253 201.4
[M+CH3COO]- 514.07818 230.6
[M+Na-2H]- 476.03900 201.6
[M]+ 455.06378 198.1
[M]- 455.06488 198.1
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

patents stripe