CID 460930

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

Structural Information

Molecular Formula
C32H49N3O6
SMILES
C[C@@](C(=O)N[C@@H](CC1=CC=CC=C1)C(CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)(C(C)(C)C)O
InChI
InChI=1S/C32H49N3O6/c1-30(2,3)32(7,40)28(38)34-24(18-22-14-10-8-11-15-22)26(36)20-33-21-27(37)25(19-23-16-12-9-13-17-23)35-29(39)41-31(4,5)6/h8-17,24-27,33,36-37,40H,18-21H2,1-7H3,(H,34,38)(H,35,39)/t24-,25-,26?,27+,32+/m0/s1
InChIKey
QRYXFTOKZCERLS-YMWSQUILSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[(2S)-2-hydroxy-2,3,3-trimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

571.3621 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.36938 236.1
[M+Na]+ 594.35132 230.0
[M-H]- 570.35482 235.9
[M+NH4]+ 589.39592 235.9
[M+K]+ 610.32526 230.4
[M+H-H2O]+ 554.35936 227.6
[M+HCOO]- 616.36030 244.1
[M+CH3COO]- 630.37595 257.8
[M+Na-2H]- 592.33677 233.8
[M]+ 571.36155 235.3
[M]- 571.36265 235.3
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.