CID 451724

127749-95-5

Structural Information

Molecular Formula
C31H43N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)25-15-10-16-36(25)19-26(37)23(17-21-11-6-4-7-12-21)33-28(39)24(18-27(32)38)34-30(41)42-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,37H,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)/t23-,24-,25-,26+/m0/s1
InChIKey
AYCYZZNXUWCCBA-ASDGIDEWSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

581.32135 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.32863 235.8
[M+Na]+ 604.31057 229.1
[M-H]- 580.31407 240.0
[M+NH4]+ 599.35517 235.6
[M+K]+ 620.28451 229.3
[M+H-H2O]+ 564.31861 225.5
[M+HCOO]- 626.31955 247.9
[M+CH3COO]- 640.33520 263.6
[M+Na-2H]- 602.29602 229.5
[M]+ 581.32080 232.1
[M]- 581.32190 232.1
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.