CID 481832

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

Structural Information

Molecular Formula
C33H43N3O6
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=CC=C3)O)O
InChI
InChI=1S/C33H43N3O6/c1-33(2,3)42-32(40)36-28(20-25-15-9-5-10-16-25)30(38)22-34-21-29(37)27(19-24-13-7-4-8-14-24)35-31(39)23-41-26-17-11-6-12-18-26/h4-18,27-30,34,37-38H,19-23H2,1-3H3,(H,35,39)(H,36,40)/t27-,28-,29+,30+/m0/s1
InChIKey
IDXDXQMVGCZPOK-VZNYXHRGSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-phenoxyacetyl)amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3152 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32248 238.5
[M+Na]+ 600.30442 232.3
[M-H]- 576.30792 242.3
[M+NH4]+ 595.34902 237.5
[M+K]+ 616.27836 231.2
[M+H-H2O]+ 560.31246 227.0
[M+HCOO]- 622.31340 251.6
[M+CH3COO]- 636.32905 258.6
[M+Na-2H]- 598.28987 235.6
[M]+ 577.31465 238.0
[M]- 577.31575 238.0
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.