CID 508978

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

Structural Information

Molecular Formula
C23H27Cl3N4O4S
SMILES
CS(=O)(=O)CC[C@@H](C(=O)N[C@@H]1CCN(C1)CC2=CC(=C(C=C2)Cl)Cl)NC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H27Cl3N4O4S/c1-35(33,34)11-9-21(29-23(32)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)(H2,28,29,32)/t18-,21+/m1/s1
InChIKey
TVGARIMVQGQLBQ-NQIIRXRSSA-N
Compound name
(2S)-2-[(4-chlorophenyl)carbamoylamino]-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

560.08185 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.08913 225.9
[M+Na]+ 583.07107 229.3
[M-H]- 559.07457 232.5
[M+NH4]+ 578.11567 231.9
[M+K]+ 599.04501 223.1
[M+H-H2O]+ 543.07911 219.3
[M+HCOO]- 605.08005 225.8
[M+CH3COO]- 619.09570 248.3
[M+Na-2H]- 581.05652 221.6
[M]+ 560.08130 230.6
[M]- 560.08240 230.6
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.