CID 481970

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

Structural Information

Molecular Formula
C30H45N3O6
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)C(C)(C)CO)O)O
InChI
InChI=1S/C30H45N3O6/c1-29(2,3)39-28(38)33-24(17-22-14-10-7-11-15-22)26(36)19-31-18-25(35)23(16-21-12-8-6-9-13-21)32-27(37)30(4,5)20-34/h6-15,23-26,31,34-36H,16-20H2,1-5H3,(H,32,37)(H,33,38)/t23-,24-,25+,26+/m0/s1
InChIKey
XOAQBHTYQRNZIN-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2,2-dimethylpropanoyl)amino]-4-phenylbutyl]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

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.33808 231.2
[M+Na]+ 566.32002 225.6
[M-H]- 542.32352 231.1
[M+NH4]+ 561.36462 231.9
[M+K]+ 582.29396 225.2
[M+H-H2O]+ 526.32806 222.1
[M+HCOO]- 588.32900 241.3
[M+CH3COO]- 602.34465 252.4
[M+Na-2H]- 564.30547 227.9
[M]+ 543.33025 230.2
[M]- 543.33135 230.2
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.