CID 481799

[2s-[2r*,1s*(2s*,3r*)]]-[1-hydroxy-3-[[(1,1-dimethylethoxy)carbonylamino]-2-hydroxy-4-phenylbutyl]amino]ethyl-2-methylbutyl] carbamic acid, phenylmethyl ester

Structural Information

Molecular Formula
C30H45N3O6
SMILES
CCC(C)[C@@H]([C@@H](CNC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C30H45N3O6/c1-6-21(2)27(33-28(36)38-20-23-15-11-8-12-16-23)26(35)19-31-18-25(34)24(17-22-13-9-7-10-14-22)32-29(37)39-30(3,4)5/h7-16,21,24-27,31,34-35H,6,17-20H2,1-5H3,(H,32,37)(H,33,36)/t21?,24-,25+,26+,27-/m0/s1
InChIKey
BHXQPOPRGWONNR-IXZRECLGSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)hexyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.3308 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.33808 234.9
[M+Na]+ 566.32002 229.2
[M-H]- 542.32352 235.9
[M+NH4]+ 561.36462 236.2
[M+K]+ 582.29396 229.3
[M+H-H2O]+ 526.32806 224.9
[M+HCOO]- 588.32900 247.0
[M+CH3COO]- 602.34465 254.2
[M+Na-2H]- 564.30547 229.2
[M]+ 543.33025 235.5
[M]- 543.33135 235.5
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.