CID 3006338

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

Structural Information

Molecular Formula
C24H30Cl2N4O3S2
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=S)NCC3=CC=CC=C3
InChI
InChI=1S/C24H30Cl2N4O3S2/c1-35(32,33)12-10-22(29-24(34)27-14-17-5-3-2-4-6-17)23(31)28-19-9-11-30(16-19)15-18-7-8-20(25)21(26)13-18/h2-8,13,19,22H,9-12,14-16H2,1H3,(H,28,31)(H2,27,29,34)/t19-,22+/m1/s1
InChIKey
VRYHNQOSGXOHOI-KNQAVFIVSA-N
Compound name
(2S)-2-(benzylcarbamothioylamino)-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

556.11365 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.12093 226.1
[M+Na]+ 579.10287 228.4
[M-H]- 555.10637 232.6
[M+NH4]+ 574.14747 232.1
[M+K]+ 595.07681 220.3
[M+H-H2O]+ 539.11091 219.3
[M+HCOO]- 601.11185 225.4
[M+CH3COO]- 615.12750 247.5
[M+Na-2H]- 577.08832 222.6
[M]+ 556.11310 229.6
[M]- 556.11420 229.6
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.