CID 496655

Nsc696675

Structural Information

Molecular Formula
C19H19N3O5S2
SMILES
CC(C(=O)OC)NC(=O)C(C1=CC=CC=C1)NS(=O)(=O)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C19H19N3O5S2/c1-12(18(24)27-2)20-17(23)16(13-8-4-3-5-9-13)22-29(25,26)19-21-14-10-6-7-11-15(14)28-19/h3-12,16,22H,1-2H3,(H,20,23)
InChIKey
NPKQWUZEAKGBJI-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(1,3-benzothiazol-2-ylsulfonylamino)-2-phenylacetyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0766 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.08388 198.5
[M+Na]+ 456.06582 203.4
[M-H]- 432.06932 204.1
[M+NH4]+ 451.11042 208.7
[M+K]+ 472.03976 199.4
[M+H-H2O]+ 416.07386 191.1
[M+HCOO]- 478.07480 209.3
[M+CH3COO]- 492.09045 225.5
[M+Na-2H]- 454.05127 201.1
[M]+ 433.07605 204.3
[M]- 433.07715 204.3
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.