CID 455720

Aminodiol deriv. 16

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)N(C)C(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H47N3O6/c1-30(2,3)39-28(37)33-24(18-22-14-10-8-11-15-22)26(35)20-32-21-27(36)25(19-23-16-12-9-13-17-23)34(7)29(38)40-31(4,5)6/h8-17,24-27,32,35-36H,18-21H2,1-7H3,(H,33,37)/t24-,25-,26+,27+/m0/s1
InChIKey
SSBSSFRLIFONBL-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.3465 Da
Monoisotopic Mass

4.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.