CID 469316

[3-(r,s)-(pyrrolidyl)oxy]carbonyl-(2s,3s)-ahpba-4(s)-cl-pro-nh-t-bu-hcl

Structural Information

Molecular Formula
C24H35ClN4O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCNC3)O)Cl
InChI
InChI=1S/C24H35ClN4O5/c1-24(2,3)28-21(31)19-12-16(25)14-29(19)22(32)20(30)18(11-15-7-5-4-6-8-15)27-23(33)34-17-9-10-26-13-17/h4-8,16-20,26,30H,9-14H2,1-3H3,(H,27,33)(H,28,31)/t16-,17?,18-,19-,20-/m0/s1
InChIKey
RSFAJIBSYXQEFV-CRJJDSQLSA-N
Compound name
pyrrolidin-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

494.22958 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.23686 216.5
[M+Na]+ 517.21880 214.5
[M-H]- 493.22230 220.1
[M+NH4]+ 512.26340 222.4
[M+K]+ 533.19274 211.6
[M+H-H2O]+ 477.22684 208.7
[M+HCOO]- 539.22778 222.0
[M+CH3COO]- 553.24343 235.6
[M+Na-2H]- 515.20425 208.8
[M]+ 494.22903 212.9
[M]- 494.23013 212.9
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.