CID 470627

N-[1-phenyl-2(s)-[(benzyloxycarbonyl)amino]-3(r)-hydroxybutan-4-l-prolyl-tert-butyl amide

Structural Information

Molecular Formula
C27H37N3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C27H37N3O4/c1-27(2,3)29-25(32)23-15-10-16-30(23)18-24(31)22(17-20-11-6-4-7-12-20)28-26(33)34-19-21-13-8-5-9-14-21/h4-9,11-14,22-24,31H,10,15-19H2,1-3H3,(H,28,33)(H,29,32)/t22-,23-,24+/m0/s1
InChIKey
BXBSQDDEVVPEES-KMDXXIMOSA-N
Compound name
benzyl N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.2784 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.28568 215.0
[M+Na]+ 490.26762 212.8
[M-H]- 466.27112 220.2
[M+NH4]+ 485.31222 221.0
[M+K]+ 506.24156 209.9
[M+H-H2O]+ 450.27566 205.0
[M+HCOO]- 512.27660 229.1
[M+CH3COO]- 526.29225 236.5
[M+Na-2H]- 488.25307 211.6
[M]+ 467.27785 212.6
[M]- 467.27895 212.6
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.