CID 503237

Schembl7388694

Structural Information

Molecular Formula
C32H38Cl2N4O3S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl)O)SC4=CC=NC=C4
InChI
InChI=1S/C32H38Cl2N4O3S/c1-32(2,3)37-31(41)28-19-24(42-23-11-14-35-15-12-23)13-16-38(28)20-29(39)27(17-21-7-5-4-6-8-21)36-30(40)25-10-9-22(33)18-26(25)34/h4-12,14-15,18,24,27-29,39H,13,16-17,19-20H2,1-3H3,(H,36,40)(H,37,41)/t24-,27+,28+,29-/m1/s1
InChIKey
KJMPHWZGCKEGJE-ZLPBPMGLSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[(2,4-dichlorobenzoyl)amino]-2-hydroxy-4-phenylbutyl]-4-pyridin-4-ylsulfanylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

628.20416 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.21144 239.4
[M+Na]+ 651.19338 239.0
[M-H]- 627.19688 245.3
[M+NH4]+ 646.23798 238.1
[M+K]+ 667.16732 232.0
[M+H-H2O]+ 611.20142 229.2
[M+HCOO]- 673.20236 235.6
[M+CH3COO]- 687.21801 262.0
[M+Na-2H]- 649.17883 235.1
[M]+ 628.20361 241.1
[M]- 628.20471 241.1
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

patents stripe