CID 475988

[2s-(2r*,2's*,3'r*)]-1-[2'-hydroxy-3'-phenylthiomethyl-4'-aza-5'-oxo-5'-(quinlin-5''-yl)pentyl]-4-(pyrid-3''-ylmethyl)piperazine-2-n-t-butylcarboxamide

Structural Information

Molecular Formula
C35H42N6O3S
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H]([C@@H](CSC2=CC=CC=C2)NC(=O)C3=C4C=CC=NC4=CC=C3)O)CC5=CN=CC=C5
InChI
InChI=1S/C35H42N6O3S/c1-35(2,3)39-34(44)31-22-40(21-25-10-8-16-36-20-25)18-19-41(31)23-32(42)30(24-45-26-11-5-4-6-12-26)38-33(43)28-13-7-15-29-27(28)14-9-17-37-29/h4-17,20,30-32,42H,18-19,21-24H2,1-3H3,(H,38,43)(H,39,44)/t30-,31+,32+/m1/s1
InChIKey
ZAONEQMNUWFULM-RTOKGZNSSA-N
Compound name
N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]quinoline-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.3039 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31118 241.9
[M+Na]+ 649.29312 239.3
[M-H]- 625.29662 245.6
[M+NH4]+ 644.33772 236.3
[M+K]+ 665.26706 232.4
[M+H-H2O]+ 609.30116 228.8
[M+HCOO]- 671.30210 243.0
[M+CH3COO]- 685.31775 265.7
[M+Na-2H]- 647.27857 242.1
[M]+ 626.30335 239.1
[M]- 626.30445 239.1
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

No patent data available for this compound.