CID 471422

Benzyl n-[(1s,2r)-1-benzyl-3-[(2s,4s)-2-(tert-butylcarbamoyl)-4-methoxy-pyrrolidin-1-yl]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C28H39N3O5
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)OC
InChI
InChI=1S/C28H39N3O5/c1-28(2,3)30-26(33)24-16-22(35-4)17-31(24)18-25(32)23(15-20-11-7-5-8-12-20)29-27(34)36-19-21-13-9-6-10-14-21/h5-14,22-25,32H,15-19H2,1-4H3,(H,29,34)(H,30,33)/t22-,23-,24-,25+/m0/s1
InChIKey
WBTBSQDITCYACC-OJJQZRKESA-N
Compound name
benzyl N-[(2S,3R)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-methoxypyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.28897 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.29625 221.8
[M+Na]+ 520.27819 219.8
[M-H]- 496.28169 227.2
[M+NH4]+ 515.32279 226.7
[M+K]+ 536.25213 217.6
[M+H-H2O]+ 480.28623 211.8
[M+HCOO]- 542.28717 235.7
[M+CH3COO]- 556.30282 242.9
[M+Na-2H]- 518.26364 217.5
[M]+ 497.28842 221.5
[M]- 497.28952 221.5
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.