CID 470597

Kni-273

Structural Information

Molecular Formula
C33H41N5O8S2
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)COC3=CC=CC4=C3C=CN=C4)O
InChI
InChI=1S/C33H41N5O8S2/c1-33(2,3)37-31(42)26-18-47-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(19-48(4,44)45)35-28(39)17-46-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
InChIKey
UGMKLPAMEUSCJP-VZTVMPNDSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methylsulfonylpropanoyl]amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.2397 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.24698 249.1
[M+Na]+ 722.22892 243.0
[M-H]- 698.23242 251.9
[M+NH4]+ 717.27352 244.7
[M+K]+ 738.20286 242.4
[M+H-H2O]+ 682.23696 241.7
[M+HCOO]- 744.23790 247.8
[M+CH3COO]- 758.25355 275.1
[M+Na-2H]- 720.21437 250.8
[M]+ 699.23915 251.9
[M]- 699.24025 251.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.