CID 471421

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

Structural Information

Molecular Formula
C34H39N3O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C34H39N3O6/c1-34(2,3)36-31(39)29-20-27(42-22-25-15-9-5-10-16-25)21-37(29)32(40)30(38)28(19-24-13-7-4-8-14-24)35-33(41)43-23-26-17-11-6-12-18-26/h4-18,27-29H,19-23H2,1-3H3,(H,35,41)(H,36,39)/t27?,28?,29-/m0/s1
InChIKey
JUZCPARXOSSUPV-PPUMFKDSSA-N
Compound name
benzyl N-[4-[(2S)-2-(tert-butylcarbamoyl)-4-phenylmethoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.2839 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29118 239.8
[M+Na]+ 608.27312 236.3
[M-H]- 584.27662 249.0
[M+NH4]+ 603.31772 240.5
[M+K]+ 624.24706 234.3
[M+H-H2O]+ 568.28116 228.0
[M+HCOO]- 630.28210 253.6
[M+CH3COO]- 644.29775 259.4
[M+Na-2H]- 606.25857 234.9
[M]+ 585.28335 239.8
[M]- 585.28445 239.8
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.