CID 508977

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

Structural Information

Molecular Formula
C27H30Cl2N4O4S
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=CC4=CC=CC=C43
InChI
InChI=1S/C27H30Cl2N4O4S/c1-38(36,37)14-12-25(32-27(35)31-24-8-4-6-19-5-2-3-7-21(19)24)26(34)30-20-11-13-33(17-20)16-18-9-10-22(28)23(29)15-18/h2-10,15,20,25H,11-14,16-17H2,1H3,(H,30,34)(H2,31,32,35)/t20-,25+/m1/s1
InChIKey
LJPJCJHKGYDVPI-NLFFAJNJSA-N
Compound name
(2S)-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-2-(naphthalen-1-ylcarbamoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.1365 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.14378 231.7
[M+Na]+ 599.12572 234.7
[M-H]- 575.12922 239.4
[M+NH4]+ 594.17032 237.4
[M+K]+ 615.09966 228.3
[M+H-H2O]+ 559.13376 224.1
[M+HCOO]- 621.13470 235.1
[M+CH3COO]- 635.15035 254.1
[M+Na-2H]- 597.11117 230.1
[M]+ 576.13595 236.6
[M]- 576.13705 236.6
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.