CID 469321

[5(r)-[6(s)-methoxy-5,6-dihydro-2h-pyranyl]oxy]carbonyl-(2s,3s)-ahpba-4(s)-cl-pro-nh-t-bu

Structural Information

Molecular Formula
C26H36ClN3O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3C=CCO[C@@H]3OC)O)Cl
InChI
InChI=1S/C26H36ClN3O7/c1-26(2,3)29-22(32)19-14-17(27)15-30(19)23(33)21(31)18(13-16-9-6-5-7-10-16)28-25(34)37-20-11-8-12-36-24(20)35-4/h5-11,17-21,24,31H,12-15H2,1-4H3,(H,28,34)(H,29,32)/t17-,18-,19-,20+,21-,24-/m0/s1
InChIKey
UQANPPDCKUNQMU-NNQKNUJYSA-N
Compound name
[(2S,3R)-2-methoxy-3,6-dihydro-2H-pyran-3-yl] N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

537.2242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.23148 225.4
[M+Na]+ 560.21342 224.0
[M-H]- 536.21692 231.8
[M+NH4]+ 555.25802 228.5
[M+K]+ 576.18736 223.6
[M+H-H2O]+ 520.22146 217.4
[M+HCOO]- 582.22240 231.6
[M+CH3COO]- 596.23805 247.4
[M+Na-2H]- 558.19887 219.8
[M]+ 537.22365 227.0
[M]- 537.22475 227.0
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.