CID 508974

2-thiophenecarboxamide, 5-chloro-n-[(1s)-1-[[[(3r)-1-[(3,4-dichlorophenyl)methyl]-3-pyrrolidinyl]amino]carbonyl]-3-(methylsulfonyl)propyl]-

Structural Information

Molecular Formula
C21H24Cl3N3O4S2
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)C3=CC=C(S3)Cl
InChI
InChI=1S/C21H24Cl3N3O4S2/c1-33(30,31)9-7-17(26-21(29)18-4-5-19(24)32-18)20(28)25-14-6-8-27(12-14)11-13-2-3-15(22)16(23)10-13/h2-5,10,14,17H,6-9,11-12H2,1H3,(H,25,28)(H,26,29)/t14-,17+/m1/s1
InChIKey
UFDWITRGSHKMHS-PBHICJAKSA-N
Compound name
5-chloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.0274 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.03468 225.2
[M+Na]+ 574.01662 230.0
[M-H]- 550.02012 232.7
[M+NH4]+ 569.06122 234.2
[M+K]+ 589.99056 223.7
[M+H-H2O]+ 534.02466 221.0
[M+HCOO]- 596.02560 220.7
[M+CH3COO]- 610.04125 241.3
[M+Na-2H]- 572.00207 218.5
[M]+ 551.02685 231.3
[M]- 551.02795 231.3
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.