CID 509034

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

Structural Information

Molecular Formula
C35H42F3N5O6S
SMILES
CC(C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)COC3=CC=CC4=C3C=CN=C4)C(F)(F)F
InChI
InChI=1S/C35H42F3N5O6S/c1-21(35(36,37)38)15-26(40-29(44)18-49-28-12-8-11-23-17-39-14-13-24(23)28)31(46)41-25(16-22-9-6-5-7-10-22)30(45)33(48)43-20-50-19-27(43)32(47)42-34(2,3)4/h5-14,17,21,25-27,30,45H,15-16,18-20H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t21?,25-,26-,27-,30-/m0/s1
InChIKey
PWHYWBKAVDQXFA-JPLNDPSTSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-4-phenyl-3-[[(2S)-5,5,5-trifluoro-2-[(2-isoquinolin-5-yloxyacetyl)amino]-4-methylpentanoyl]amino]butanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.28076 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.28804 254.7
[M+Na]+ 740.26998 248.7
[M-H]- 716.27348 254.6
[M+NH4]+ 735.31458 249.7
[M+K]+ 756.24392 247.8
[M+H-H2O]+ 700.27802 243.8
[M+HCOO]- 762.27896 253.2
[M+CH3COO]- 776.29461 281.9
[M+Na-2H]- 738.25543 250.5
[M]+ 717.28021 252.5
[M]- 717.28131 252.5
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.