CID 505992

Chembl151335

Structural Information

Molecular Formula
C33H43N3O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1N(CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C33H43N3O4/c1-32(2,3)35-30(38)26-19-13-14-20-28(26)36(22-25-17-11-8-12-18-25)23-29(37)27(21-24-15-9-7-10-16-24)34-31(39)40-33(4,5)6/h7-20,27,29,37H,21-23H2,1-6H3,(H,34,39)(H,35,38)/t27-,29-/m0/s1
InChIKey
JWEXKLDXNNGJMP-YTMVLYRLSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[N-benzyl-2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.3254 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.33268 235.1
[M+Na]+ 568.31462 232.1
[M-H]- 544.31812 242.4
[M+NH4]+ 563.35922 237.7
[M+K]+ 584.28856 230.6
[M+H-H2O]+ 528.32266 224.2
[M+HCOO]- 590.32360 250.2
[M+CH3COO]- 604.33925 258.8
[M+Na-2H]- 566.30007 234.0
[M]+ 545.32485 236.1
[M]- 545.32595 236.1
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.