CID 3006350

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

Structural Information

Molecular Formula
C23H27Cl3N4O3S2
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)Cl
InChI
InChI=1S/C23H27Cl3N4O3S2/c1-35(32,33)11-9-21(29-23(34)28-17-5-3-16(24)4-6-17)22(31)27-18-8-10-30(14-18)13-15-2-7-19(25)20(26)12-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,34)/t18-,21+/m1/s1
InChIKey
OSZXZCCLNGRLKQ-NQIIRXRSSA-N
Compound name
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.059 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.06628 226.5
[M+Na]+ 599.04822 229.8
[M-H]- 575.05172 232.7
[M+NH4]+ 594.09282 232.4
[M+K]+ 615.02216 222.0
[M+H-H2O]+ 559.05626 221.0
[M+HCOO]- 621.05720 221.2
[M+CH3COO]- 635.07285 249.3
[M+Na-2H]- 597.03367 222.2
[M]+ 576.05845 230.4
[M]- 576.05955 230.4
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.