CID 460943

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

Structural Information

Molecular Formula
C34H45N3O6
SMILES
C[C@](C1=CC=CC=C1)(C(=O)N[C@@H](CC2=CC=CC=C2)C(CNC[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)O
InChI
InChI=1S/C34H45N3O6/c1-33(2,3)43-32(41)37-28(21-25-16-10-6-11-17-25)30(39)23-35-22-29(38)27(20-24-14-8-5-9-15-24)36-31(40)34(4,42)26-18-12-7-13-19-26/h5-19,27-30,35,38-39,42H,20-23H2,1-4H3,(H,36,40)(H,37,41)/t27-,28-,29?,30+,34-/m0/s1
InChIKey
GMFUILHJTJDLMT-NQBRLVHBSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.3308 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.33808 238.7
[M+Na]+ 614.32002 232.0
[M-H]- 590.32352 241.3
[M+NH4]+ 609.36462 236.7
[M+K]+ 630.29396 231.2
[M+H-H2O]+ 574.32806 228.4
[M+HCOO]- 636.32900 248.5
[M+CH3COO]- 650.34465 260.0
[M+Na-2H]- 612.30547 236.8
[M]+ 591.33025 236.4
[M]- 591.33135 236.4
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.