CID 470628

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

Structural Information

Molecular Formula
C34H43N3O5
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)OCC4=CC=CC=C4
InChI
InChI=1S/C34H43N3O5/c1-34(2,3)36-32(39)30-20-28(41-23-26-15-9-5-10-16-26)21-37(30)22-31(38)29(19-25-13-7-4-8-14-25)35-33(40)42-24-27-17-11-6-12-18-27/h4-18,28-31,38H,19-24H2,1-3H3,(H,35,40)(H,36,39)/t28-,29+,30+,31-/m1/s1
InChIKey
QSOQCOBTHFMWDO-QNRWOPMTSA-N
Compound name
benzyl N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.32025 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.32753 238.7
[M+Na]+ 596.30947 234.7
[M-H]- 572.31297 246.4
[M+NH4]+ 591.35407 239.6
[M+K]+ 612.28341 231.5
[M+H-H2O]+ 556.31751 226.9
[M+HCOO]- 618.31845 251.5
[M+CH3COO]- 632.33410 256.1
[M+Na-2H]- 594.29492 234.1
[M]+ 573.31970 237.6
[M]- 573.32080 237.6
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.