CID 509035

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

Structural Information

Molecular Formula
C34H40F3N5O6S
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)N(C)C(=O)COC3=CC=CC4=C3C=CN=C4)O
InChI
InChI=1S/C34H40F3N5O6S/c1-33(2,3)40-31(46)26-19-49-20-42(26)32(47)29(44)24(15-21-9-6-5-7-10-21)39-30(45)25(16-34(35,36)37)41(4)28(43)18-48-27-12-8-11-22-17-38-14-13-23(22)27/h5-14,17,24-26,29,44H,15-16,18-20H2,1-4H3,(H,39,45)(H,40,46)/t24-,25-,26-,29-/m0/s1
InChIKey
XNJBWJOVSBPUHM-VZTVMPNDSA-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)-methylamino]butanoyl]amino]butanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.26514 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.27242 252.6
[M+Na]+ 726.25436 247.5
[M-H]- 702.25786 254.0
[M+NH4]+ 721.29896 248.8
[M+K]+ 742.22830 247.2
[M+H-H2O]+ 686.26240 241.5
[M+HCOO]- 748.26334 252.8
[M+CH3COO]- 762.27899 281.0
[M+Na-2H]- 724.23981 248.9
[M]+ 703.26459 251.8
[M]- 703.26569 251.8
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.