CID 3006348

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

Structural Information

Molecular Formula
C24H30Cl2N4O3S2
SMILES
CC1=CC=C(C=C1)NC(=S)N[C@@H](CCS(=O)(=O)C)C(=O)N[C@@H]2CCN(C2)CC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C24H30Cl2N4O3S2/c1-16-3-6-18(7-4-16)28-24(34)29-22(10-12-35(2,32)33)23(31)27-19-9-11-30(15-19)14-17-5-8-20(25)21(26)13-17/h3-8,13,19,22H,9-12,14-15H2,1-2H3,(H,27,31)(H2,28,29,34)/t19-,22+/m1/s1
InChIKey
ILHCFFLAIQCUSR-KNQAVFIVSA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-[(4-methylphenyl)carbamothioylamino]-4-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.11365 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.12093 226.7
[M+Na]+ 579.10287 229.8
[M-H]- 555.10637 233.6
[M+NH4]+ 574.14747 233.0
[M+K]+ 595.07681 221.8
[M+H-H2O]+ 539.11091 220.2
[M+HCOO]- 601.11185 226.0
[M+CH3COO]- 615.12750 248.8
[M+Na-2H]- 577.08832 222.7
[M]+ 556.11310 230.7
[M]- 556.11420 230.7
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.