CID 460928

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

Structural Information

Molecular Formula
C31H47N3O6
SMILES
CC(C)(C)[C@H](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)O
InChI
InChI=1S/C31H47N3O6/c1-30(2,3)27(37)28(38)33-23(17-21-13-9-7-10-14-21)25(35)19-32-20-26(36)24(18-22-15-11-8-12-16-22)34-29(39)40-31(4,5)6/h7-16,23-27,32,35-37H,17-20H2,1-6H3,(H,33,38)(H,34,39)/t23-,24-,25?,26+,27-/m0/s1
InChIKey
MCANFYCTILPEOD-WXHPFTIMSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-3-[[(2R)-2-hydroxy-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

557.3465 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.35378 235.0
[M+Na]+ 580.33572 228.8
[M-H]- 556.33922 234.8
[M+NH4]+ 575.38032 235.2
[M+K]+ 596.30966 229.1
[M+H-H2O]+ 540.34376 226.1
[M+HCOO]- 602.34470 243.8
[M+CH3COO]- 616.36035 255.5
[M+Na-2H]- 578.32117 230.2
[M]+ 557.34595 233.7
[M]- 557.34705 233.7
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.