CID 460936

[3-[[3-[(2(r)-hydroxy-1-oxo-2-phenylethyl)-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-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](CNCC([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C3=CC=CC=C3)O)O)O
InChI
InChI=1S/C33H43N3O6/c1-33(2,3)42-32(41)36-27(20-24-15-9-5-10-16-24)29(38)22-34-21-28(37)26(19-23-13-7-4-8-14-23)35-31(40)30(39)25-17-11-6-12-18-25/h4-18,26-30,34,37-39H,19-22H2,1-3H3,(H,35,40)(H,36,41)/t26-,27-,28?,29+,30+/m0/s1
InChIKey
DIUNTAZOKGKMLJ-LTFLTZPQSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

577.3152 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.32248 237.1
[M+Na]+ 600.30442 230.2
[M-H]- 576.30792 239.7
[M+NH4]+ 595.34902 235.4
[M+K]+ 616.27836 229.3
[M+H-H2O]+ 560.31246 226.3
[M+HCOO]- 622.31340 247.8
[M+CH3COO]- 636.32905 257.7
[M+Na-2H]- 598.28987 232.8
[M]+ 577.31465 234.4
[M]- 577.31575 234.4
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.