CID 468387

[2r-(2r*,3s*,6s*)]-n-t-butyl-2-(2-hydroxy-3-phenylmethyl-4-aza-5-oxo-6-hydroxymethyl- 6-(n-phenylmethoxycarbonylamino)hexyl)benzamide

Structural Information

Molecular Formula
C32H39N3O6
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H39N3O6/c1-32(2,3)35-29(38)25-17-11-10-16-24(25)19-28(37)26(18-22-12-6-4-7-13-22)33-30(39)27(20-36)34-31(40)41-21-23-14-8-5-9-15-23/h4-17,26-28,36-37H,18-21H2,1-3H3,(H,33,39)(H,34,40)(H,35,38)/t26-,27-,28+/m0/s1
InChIKey
YDAYHGAZGUTMOT-HZFUHODCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.2839 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.29118 235.0
[M+Na]+ 584.27312 230.5
[M-H]- 560.27662 239.5
[M+NH4]+ 579.31772 235.0
[M+K]+ 600.24706 229.1
[M+H-H2O]+ 544.28116 224.0
[M+HCOO]- 606.28210 248.6
[M+CH3COO]- 620.29775 256.1
[M+Na-2H]- 582.25857 231.7
[M]+ 561.28335 233.9
[M]- 561.28445 233.9
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.