CID 3006351

(2s)-n-[(3r)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-[(4-fluorophenyl)carbamothioylamino]-4-methylsulfonyl-butanamide

Structural Information

Molecular Formula
C23H27Cl2FN4O3S2
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=S)NC3=CC=C(C=C3)F
InChI
InChI=1S/C23H27Cl2FN4O3S2/c1-35(32,33)11-9-21(29-23(34)28-17-5-3-16(26)4-6-17)22(31)27-18-8-10-30(14-18)13-15-2-7-19(24)20(25)12-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,34)/t18-,21+/m1/s1
InChIKey
PKHAAECHTNKQRA-NQIIRXRSSA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-[(4-fluorophenyl)carbamothioylamino]-4-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.08856 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.09584 223.7
[M+Na]+ 583.07778 227.2
[M-H]- 559.08128 229.3
[M+NH4]+ 578.12238 229.7
[M+K]+ 599.05172 218.9
[M+H-H2O]+ 543.08582 216.4
[M+HCOO]- 605.08676 222.3
[M+CH3COO]- 619.10241 248.5
[M+Na-2H]- 581.06323 219.7
[M]+ 560.08801 226.5
[M]- 560.08911 226.5
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.