CID 3002867

Thiazolidine hcv ns3 protease inhibitor

Structural Information

Molecular Formula
C21H15NO3S2
SMILES
C/C(=C/1\C(=O)N(C(=S)S1)CC(=O)O)/C2=CC3=C(C=C2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C21H15NO3S2/c1-12(19-20(25)22(11-18(23)24)21(26)27-19)14-8-9-17-15(10-14)7-6-13-4-2-3-5-16(13)17/h2-10H,11H2,1H3,(H,23,24)/b19-12-
InChIKey
RKVVYAJLDWBIHM-UNOMPAQXSA-N
Compound name
2-[(5Z)-4-oxo-5-(1-phenanthren-2-ylethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.04935 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05663 189.0
[M+Na]+ 416.03857 198.5
[M-H]- 392.04207 194.8
[M+NH4]+ 411.08317 203.1
[M+K]+ 432.01251 190.7
[M+H-H2O]+ 376.04661 183.3
[M+HCOO]- 438.04755 196.2
[M+CH3COO]- 452.06320 198.4
[M+Na-2H]- 414.02402 187.4
[M]+ 393.04880 192.4
[M]- 393.04990 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.