CID 481961

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

Structural Information

Molecular Formula
C30H45N3O5
SMILES
CC(C)(C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C30H45N3O5/c1-29(2,3)27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)38-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
InChIKey
WATYAAZRZNQUHG-QEGGNFSNSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.33594 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.34322 230.2
[M+Na]+ 550.32516 225.4
[M-H]- 526.32866 231.5
[M+NH4]+ 545.36976 232.5
[M+K]+ 566.29910 224.7
[M+H-H2O]+ 510.33320 221.1
[M+HCOO]- 572.33414 241.6
[M+CH3COO]- 586.34979 251.6
[M+Na-2H]- 548.31061 226.9
[M]+ 527.33539 229.6
[M]- 527.33649 229.6
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.