CID 475219

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

Structural Information

Molecular Formula
C30H36ClN3O5S
SMILES
CC1=CC(=C(C(=C1)O)C)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/C30H36ClN3O5S/c1-16-10-21(17(2)24(35)11-16)27(37)32-22(12-18-6-7-19-8-9-40-25(19)13-18)26(36)29(39)34-15-20(31)14-23(34)28(38)33-30(3,4)5/h6-11,13,20,22-23,26,35-36H,12,14-15H2,1-5H3,(H,32,37)(H,33,38)/t20-,22-,23-,26-/m0/s1
InChIKey
MZSPWKIVJPBCOB-SZBRSHHCSA-N
Compound name
(2S,4S)-1-[(2S,3S)-4-(1-benzothiophen-6-yl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-N-tert-butyl-4-chloropyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.2064 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.21368 239.8
[M+Na]+ 608.19562 242.1
[M-H]- 584.19912 247.0
[M+NH4]+ 603.24022 245.9
[M+K]+ 624.16956 237.9
[M+H-H2O]+ 568.20366 234.5
[M+HCOO]- 630.20460 243.4
[M+CH3COO]- 644.22025 256.0
[M+Na-2H]- 606.18107 231.9
[M]+ 585.20585 245.5
[M]- 585.20695 245.5
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.