CID 509032

(4r)-n-tert-butyl-3-[(2s,3s)-2-hydroxy-4-phenyl-3-[[(2s)-4,4,4-trifluoro-2-[[2-(5-isoquinolyloxy)acetyl]amino]butanoyl]amino]butanoyl]thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C33H38F3N5O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(F)(F)F)NC(=O)COC3=CC=CC4=C3C=CN=C4)O
InChI
InChI=1S/C33H38F3N5O6S/c1-32(2,3)40-30(45)25-18-48-19-41(25)31(46)28(43)23(14-20-8-5-4-6-9-20)39-29(44)24(15-33(34,35)36)38-27(42)17-47-26-11-7-10-21-16-37-13-12-22(21)26/h4-13,16,23-25,28,43H,14-15,17-19H2,1-3H3,(H,38,42)(H,39,44)(H,40,45)/t23-,24-,25-,28-/m0/s1
InChIKey
AHJSBRHGCJQZDJ-MGDCHWCSSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-4,4,4-trifluoro-2-[(2-isoquinolin-5-yloxyacetyl)amino]butanoyl]amino]butanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.2495 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.25678 248.5
[M+Na]+ 712.23872 243.7
[M-H]- 688.24222 248.7
[M+NH4]+ 707.28332 244.6
[M+K]+ 728.21266 242.2
[M+H-H2O]+ 672.24676 237.4
[M+HCOO]- 734.24770 248.5
[M+CH3COO]- 748.26335 275.8
[M+Na-2H]- 710.22417 245.7
[M]+ 689.24895 246.1
[M]- 689.25005 246.1
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.