CID 6483562

Schembl8804552

Structural Information

Molecular Formula
C19H23N3O5S3
SMILES
CC(C)(C(C(=O)OC)N)SSC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C19H23N3O5S3/c1-19(2,16(20)18(24)27-3)29-28-15-7-5-4-6-14(15)17(23)22-12-8-10-13(11-9-12)30(21,25)26/h4-11,16H,20H2,1-3H3,(H,22,23)(H2,21,25,26)
InChIKey
IFKIBAXIYXABHX-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-methyl-3-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

469.08 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.08728 205.4
[M+Na]+ 492.06922 206.9
[M-H]- 468.07272 207.2
[M+NH4]+ 487.11382 211.0
[M+K]+ 508.04316 199.6
[M+H-H2O]+ 452.07726 196.4
[M+HCOO]- 514.07820 208.0
[M+CH3COO]- 528.09385 234.6
[M+Na-2H]- 490.05467 206.9
[M]+ 469.07945 205.4
[M]- 469.08055 205.4
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

patents stripe