CID 3006327

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

Structural Information

Molecular Formula
C23H28Cl2N4O3S2
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=CC=C3
InChI
InChI=1S/C23H28Cl2N4O3S2/c1-34(31,32)12-10-21(28-23(33)27-17-5-3-2-4-6-17)22(30)26-18-9-11-29(15-18)14-16-7-8-19(24)20(25)13-16/h2-8,13,18,21H,9-12,14-15H2,1H3,(H,26,30)(H2,27,28,33)/t18-,21-/m0/s1
InChIKey
GOJQUWWDRLHHBO-RXVVDRJESA-N
Compound name
(2S)-N-[(3S)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(phenylcarbamothioylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.09796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.10524 222.3
[M+Na]+ 565.08718 225.1
[M-H]- 541.09068 229.0
[M+NH4]+ 560.13178 228.9
[M+K]+ 581.06112 217.2
[M+H-H2O]+ 525.09522 215.7
[M+HCOO]- 587.09616 221.9
[M+CH3COO]- 601.11181 244.8
[M+Na-2H]- 563.07263 219.3
[M]+ 542.09741 225.5
[M]- 542.09851 225.5
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.