CID 470846

(2s)-n-[(1r,2r)-3-[2-(tert-butylcarbamoyl)phenyl]-2-hydroxy-1-(phenylsulfanylmethyl)propyl]-2-(3,4-dihydro-1h-isoquinolin-2-yl)butanediamide

Structural Information

Molecular Formula
C34H42N4O4S
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CSC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)N3CCC4=CC=CC=C4C3)O
InChI
InChI=1S/C34H42N4O4S/c1-34(2,3)37-32(41)27-16-10-9-12-24(27)19-30(39)28(22-43-26-14-5-4-6-15-26)36-33(42)29(20-31(35)40)38-18-17-23-11-7-8-13-25(23)21-38/h4-16,28-30,39H,17-22H2,1-3H3,(H2,35,40)(H,36,42)(H,37,41)/t28-,29-,30+/m0/s1
InChIKey
GQXDXOCQXZCEMT-OIFRRMEBSA-N
Compound name
(2S)-N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.29266 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.29994 239.1
[M+Na]+ 625.28188 234.2
[M-H]- 601.28538 242.5
[M+NH4]+ 620.32648 237.9
[M+K]+ 641.25582 230.3
[M+H-H2O]+ 585.28992 228.6
[M+HCOO]- 647.29086 243.1
[M+CH3COO]- 661.30651 265.9
[M+Na-2H]- 623.26733 236.1
[M]+ 602.29211 236.4
[M]- 602.29321 236.4
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.