CID 462737

159565-70-5

Structural Information

Molecular Formula
C34H50ClN5O6S
SMILES
CC1=CC(=CC(=N1)Cl)CN2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@@H]4CCS(=O)(=O)[C@@H]4C(C)C)O
InChI
InChI=1S/C34H50ClN5O6S/c1-22(2)31-29(12-15-47(31,44)45)46-33(43)37-26(17-24-10-8-7-9-11-24)28(41)21-40-14-13-39(19-25-16-23(3)36-30(35)18-25)20-27(40)32(42)38-34(4,5)6/h7-11,16,18,22,26-29,31,41H,12-15,17,19-21H2,1-6H3,(H,37,43)(H,38,42)/t26-,27-,28+,29+,31+/m0/s1
InChIKey
VSPVBJSAOGVXFP-STSTVOBVSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-[(2-chloro-6-methyl-4-pyridinyl)methyl]piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

691.317 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.32428 254.1
[M+Na]+ 714.30622 252.0
[M-H]- 690.30972 259.8
[M+NH4]+ 709.35082 252.1
[M+K]+ 730.28016 249.0
[M+H-H2O]+ 674.31426 245.8
[M+HCOO]- 736.31520 251.1
[M+CH3COO]- 750.33085 275.5
[M+Na-2H]- 712.29167 246.8
[M]+ 691.31645 257.0
[M]- 691.31755 257.0
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