CID 481873

Chembl290992

Structural Information

Molecular Formula
C31H47N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)OC)O
InChI
InChI=1S/C31H47N3O6/c1-30(2,3)39-28(36)33-24(18-22-14-10-8-11-15-22)26(35)20-32-21-27(38-7)25(19-23-16-12-9-13-17-23)34-29(37)40-31(4,5)6/h8-17,24-27,32,35H,18-21H2,1-7H3,(H,33,36)(H,34,37)/t24-,25-,26+,27+/m0/s1
InChIKey
QHLNTHMVEHVGIV-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-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 237.6
[M+Na]+ 580.33572 232.6
[M-H]- 556.33922 240.1
[M+NH4]+ 575.38032 239.3
[M+K]+ 596.30966 233.2
[M+H-H2O]+ 540.34376 227.8
[M+HCOO]- 602.34470 250.3
[M+CH3COO]- 616.36035 257.9
[M+Na-2H]- 578.32117 234.6
[M]+ 557.34595 240.5
[M]- 557.34705 240.5
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.