CID 508976

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

Structural Information

Molecular Formula
C21H25Cl2N3O4S2
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=CS3
InChI
InChI=1S/C21H25Cl2N3O4S2/c1-32(29,30)10-7-18(25-21(28)19-3-2-9-31-19)20(27)24-15-6-8-26(13-15)12-14-4-5-16(22)17(23)11-14/h2-5,9,11,15,18H,6-8,10,12-13H2,1H3,(H,24,27)(H,25,28)/t15-,18+/m1/s1
InChIKey
ONDSJJZFLMQWCW-QAPCUYQASA-N
Compound name
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

517.06635 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.07363 220.4
[M+Na]+ 540.05557 224.8
[M-H]- 516.05907 228.4
[M+NH4]+ 535.10017 230.3
[M+K]+ 556.02951 218.5
[M+H-H2O]+ 500.06361 215.2
[M+HCOO]- 562.06455 220.8
[M+CH3COO]- 576.08020 236.6
[M+Na-2H]- 538.04102 214.9
[M]+ 517.06580 226.0
[M]- 517.06690 226.0
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.