CID 487046

Chembl348185

Structural Information

Molecular Formula
C26H37N3O4
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1NC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C26H37N3O4/c1-25(2,3)29-23(31)19-14-10-11-15-20(19)27-17-22(30)21(16-18-12-8-7-9-13-18)28-24(32)33-26(4,5)6/h7-15,21-22,27,30H,16-17H2,1-6H3,(H,28,32)(H,29,31)/t21-,22+/m0/s1
InChIKey
CRCTUVJHFZEJKC-FCHUYYIVSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)anilino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

455.2784 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.28568 213.0
[M+Na]+ 478.26762 212.1
[M-H]- 454.27112 216.8
[M+NH4]+ 473.31222 219.5
[M+K]+ 494.24156 210.4
[M+H-H2O]+ 438.27566 204.1
[M+HCOO]- 500.27660 228.9
[M+CH3COO]- 514.29225 239.6
[M+Na-2H]- 476.25307 213.0
[M]+ 455.27785 213.0
[M]- 455.27895 213.0
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.