CID 473277

Chembl140755

Structural Information

Molecular Formula
C25H37N3O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)N)O)O
InChI
InChI=1S/C25H37N3O4/c1-25(2,3)32-24(31)28-21(15-19-12-8-5-9-13-19)23(30)17-27-16-22(29)20(26)14-18-10-6-4-7-11-18/h4-13,20-23,27,29-30H,14-17,26H2,1-3H3,(H,28,31)/t20-,21-,22+,23+/m0/s1
InChIKey
BKUFAYMPSGTAGX-MYDTUXCISA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.2784 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.28568 210.3
[M+Na]+ 466.26762 207.3
[M-H]- 442.27112 211.6
[M+NH4]+ 461.31222 215.7
[M+K]+ 482.24156 205.3
[M+H-H2O]+ 426.27566 200.9
[M+HCOO]- 488.27660 224.8
[M+CH3COO]- 502.29225 235.3
[M+Na-2H]- 464.25307 207.5
[M]+ 443.27785 207.4
[M]- 443.27895 207.4
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.