CID 481803

[1s-[1r*,2s*((2s*,3r*)]]-[3-[[3-[[1,1-dimethylethoxy)carbonyl]amino-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(2-phenylethyl)propyl]carbamic acid, phenylmethyl ester

Structural Information

Molecular Formula
C34H45N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)O
InChI
InChI=1S/C34H45N3O6/c1-34(2,3)43-33(41)37-29(21-26-15-9-5-10-16-26)31(39)23-35-22-30(38)28(20-19-25-13-7-4-8-14-25)36-32(40)42-24-27-17-11-6-12-18-27/h4-18,28-31,35,38-39H,19-24H2,1-3H3,(H,36,40)(H,37,41)/t28-,29-,30+,31+/m0/s1
InChIKey
HAWYEXYGTTZMCT-SYQUUIDJSA-N
Compound name
benzyl 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

0
References

0
Patents

591.3308 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.33808 243.0
[M+Na]+ 614.32002 236.4
[M-H]- 590.32352 246.6
[M+NH4]+ 609.36462 241.5
[M+K]+ 630.29396 235.1
[M+H-H2O]+ 574.32806 231.4
[M+HCOO]- 636.32900 255.7
[M+CH3COO]- 650.34465 260.8
[M+Na-2H]- 612.30547 239.6
[M]+ 591.33025 242.7
[M]- 591.33135 242.7
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.