CID 481823

[1s-[1r*,2s*(2s*,3r*)]]-[2-hydroxy-3-[[2-hydroxy-3-[[(1-naphthalenyloxy)-acetyl]amino]-4-phenylbutyl]amino]-1-(phenylmethyl)-propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C37H45N3O6
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)COC3=CC=CC4=CC=CC=C43)O)O
InChI
InChI=1S/C37H45N3O6/c1-37(2,3)46-36(44)40-31(22-27-15-8-5-9-16-27)33(42)24-38-23-32(41)30(21-26-13-6-4-7-14-26)39-35(43)25-45-34-20-12-18-28-17-10-11-19-29(28)34/h4-20,30-33,38,41-42H,21-25H2,1-3H3,(H,39,43)(H,40,44)/t30-,31-,32+,33+/m0/s1
InChIKey
JYUTWYRBFRBWSM-UYEZAFAQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-naphthalen-1-yloxyacetyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.3308 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.33808 248.1
[M+Na]+ 650.32002 241.7
[M-H]- 626.32352 252.2
[M+NH4]+ 645.36462 245.7
[M+K]+ 666.29396 240.3
[M+H-H2O]+ 610.32806 236.3
[M+HCOO]- 672.32900 259.0
[M+CH3COO]- 686.34465 269.1
[M+Na-2H]- 648.30547 246.3
[M]+ 627.33025 247.9
[M]- 627.33135 247.9
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.