CID 3001804

(3s)- & (3r)-3-(n-benzyloxycarbonyl)amino-2-keto-4-phenylbutyryl-[2'(s)-(tert-butylamido-4'(r)-methoxy]pyrrolidine

Structural Information

Molecular Formula
C28H35N3O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CC(CN1C(=O)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)OC
InChI
InChI=1S/C28H35N3O6/c1-28(2,3)30-25(33)23-16-21(36-4)17-31(23)26(34)24(32)22(15-19-11-7-5-8-12-19)29-27(35)37-18-20-13-9-6-10-14-20/h5-14,21-23H,15-18H2,1-4H3,(H,29,35)(H,30,33)/t21?,22?,23-/m0/s1
InChIKey
VHRXFFHKRABJJB-VNXZQDSDSA-N
Compound name
benzyl N-[4-[(2S)-2-(tert-butylcarbamoyl)-4-methoxypyrrolidin-1-yl]-3,4-dioxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.2526 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.25988 222.1
[M+Na]+ 532.24182 220.6
[M-H]- 508.24532 229.0
[M+NH4]+ 527.28642 226.9
[M+K]+ 548.21576 219.6
[M+H-H2O]+ 492.24986 212.1
[M+HCOO]- 554.25080 237.1
[M+CH3COO]- 568.26645 246.1
[M+Na-2H]- 530.22727 217.6
[M]+ 509.25205 223.0
[M]- 509.25315 223.0
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.