CID 475220

(2s,4s)-1-((2s,3s)-4-benzo[b]thiophen-6-yl-2-hydroxy-3-{[1-(5-fluoro-3-hydroxy-2-methyl-phenyl)-methanoyl]-amino}-butanoyl)-4-chloro-pyrrolidine-2-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C29H33ClFN3O5S
SMILES
CC1=C(C=C(C=C1O)F)C(=O)N[C@@H](CC2=CC3=C(C=C2)C=CS3)[C@@H](C(=O)N4C[C@H](C[C@H]4C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C29H33ClFN3O5S/c1-15-20(12-19(31)13-23(15)35)26(37)32-21(9-16-5-6-17-7-8-40-24(17)10-16)25(36)28(39)34-14-18(30)11-22(34)27(38)33-29(2,3)4/h5-8,10,12-13,18,21-22,25,35-36H,9,11,14H2,1-4H3,(H,32,37)(H,33,38)/t18-,21-,22-,25-/m0/s1
InChIKey
OJUVKRQHMOSIEH-ZURQEGGNSA-N
Compound name
(2S,4S)-1-[(2S,3S)-4-(1-benzothiophen-6-yl)-3-[(5-fluoro-3-hydroxy-2-methylbenzoyl)amino]-2-hydroxybutanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.18134 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.18862 237.5
[M+Na]+ 612.17056 240.3
[M-H]- 588.17406 243.6
[M+NH4]+ 607.21516 243.5
[M+K]+ 628.14450 235.8
[M+H-H2O]+ 572.17860 231.5
[M+HCOO]- 634.17954 240.4
[M+CH3COO]- 648.19519 255.7
[M+Na-2H]- 610.15601 229.6
[M]+ 589.18079 242.0
[M]- 589.18189 242.0
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.