CID 455712

Aminodiol deriv. 15a

Structural Information

Molecular Formula
C31H47N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC1=CC=CC=C1)[C@@H](CNC[C@H]([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)33-24(18-17-22-13-9-7-10-14-22)26(35)20-32-21-27(36)25(19-23-15-11-8-12-16-23)34-29(38)40-31(4,5)6/h7-16,24-27,32,35-36H,17-21H2,1-6H3,(H,33,37)(H,34,38)/t24-,25-,26+,27+/m0/s1
InChIKey
LPPXRQSRGPFEKI-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2R,3S)-2-hydroxy-1-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.3465 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.35378 236.9
[M+Na]+ 580.33572 231.4
[M-H]- 556.33922 238.0
[M+NH4]+ 575.38032 237.9
[M+K]+ 596.30966 231.5
[M+H-H2O]+ 540.34376 227.3
[M+HCOO]- 602.34470 248.1
[M+CH3COO]- 616.36035 255.9
[M+Na-2H]- 578.32117 233.5
[M]+ 557.34595 237.9
[M]- 557.34705 237.9
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.