CID 3006345

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

Structural Information

Molecular Formula
C24H30Cl2N4O4S2
SMILES
COC1=CC=CC(=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/C24H30Cl2N4O4S2/c1-34-19-5-3-4-17(13-19)28-24(35)29-22(9-11-36(2,32)33)23(31)27-18-8-10-30(15-18)14-16-6-7-20(25)21(26)12-16/h3-7,12-13,18,22H,8-11,14-15H2,1-2H3,(H,27,31)(H2,28,29,35)/t18-,22+/m1/s1
InChIKey
NKTNGCNRCBEUOC-GCJKJVERSA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-2-[(3-methoxyphenyl)carbamothioylamino]-4-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.1086 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.11588 228.6
[M+Na]+ 595.09782 231.2
[M-H]- 571.10132 235.4
[M+NH4]+ 590.14242 234.1
[M+K]+ 611.07176 224.0
[M+H-H2O]+ 555.10586 222.0
[M+HCOO]- 617.10680 228.1
[M+CH3COO]- 631.12245 250.9
[M+Na-2H]- 593.08327 225.1
[M]+ 572.10805 233.8
[M]- 572.10915 233.8
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.