CID 481866

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

Structural Information

Molecular Formula
C31H49N3O4
SMILES
CC(C)(C)CCN[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/C31H49N3O4/c1-30(2,3)17-18-33-25(19-23-13-9-7-10-14-23)27(35)21-32-22-28(36)26(20-24-15-11-8-12-16-24)34-29(37)38-31(4,5)6/h7-16,25-28,32-33,35-36H,17-22H2,1-6H3,(H,34,37)/t25-,26-,27+,28+/m0/s1
InChIKey
KJJYTOCTJIDZFM-YVHASNINSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(3,3-dimethylbutylamino)-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

527.3723 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.37958 233.5
[M+Na]+ 550.36152 228.3
[M-H]- 526.36502 234.4
[M+NH4]+ 545.40612 235.9
[M+K]+ 566.33546 226.3
[M+H-H2O]+ 510.36956 223.9
[M+HCOO]- 572.37050 245.0
[M+CH3COO]- 586.38615 252.7
[M+Na-2H]- 548.34697 230.4
[M]+ 527.37175 233.1
[M]- 527.37285 233.1
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.