CID 505988

Chembl345603

Structural Information

Molecular Formula
C33H41N5O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1NC[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/C33H41N5O6/c1-33(2,3)38-30(41)24-16-10-11-17-25(24)35-20-28(39)26(18-22-12-6-4-7-13-22)36-31(42)27(19-29(34)40)37-32(43)44-21-23-14-8-5-9-15-23/h4-17,26-28,35,39H,18-21H2,1-3H3,(H2,34,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27-,28+/m0/s1
InChIKey
QHPXHLIPOOUIKK-HZFUHODCSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-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

603.30566 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31294 242.0
[M+Na]+ 626.29488 235.7
[M-H]- 602.29838 247.1
[M+NH4]+ 621.33948 239.9
[M+K]+ 642.26882 236.0
[M+H-H2O]+ 586.30292 230.4
[M+HCOO]- 648.30386 257.4
[M+CH3COO]- 662.31951 271.7
[M+Na-2H]- 624.28033 238.5
[M]+ 603.30511 239.5
[M]- 603.30621 239.5
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.