CID 481909

Chembl49605

Structural Information

Molecular Formula
C31H47N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(C)CC([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H47N3O6/c1-30(2,3)39-28(37)32-24(18-22-14-10-8-11-15-22)26(35)20-34(7)21-27(36)25(19-23-16-12-9-13-17-23)33-29(38)40-31(4,5)6/h8-17,24-27,35-36H,18-21H2,1-7H3,(H,32,37)(H,33,38)/t24-,25-,26+,27?/m0/s1
InChIKey
UJCFZUSDDLBZTG-LNQJTCQQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

557.3465 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.35378 236.7
[M+Na]+ 580.33572 231.5
[M-H]- 556.33922 239.3
[M+NH4]+ 575.38032 238.3
[M+K]+ 596.30966 232.9
[M+H-H2O]+ 540.34376 227.2
[M+HCOO]- 602.34470 248.5
[M+CH3COO]- 616.36035 258.8
[M+Na-2H]- 578.32117 232.7
[M]+ 557.34595 239.0
[M]- 557.34705 239.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe