CID 460476

162540-60-5

Structural Information

Molecular Formula
C31H45N3O7
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)OC3(CCC3)CO)O)O
InChI
InChI=1S/C31H45N3O7/c1-30(2,3)40-28(38)33-24(17-22-11-6-4-7-12-22)26(36)19-32-20-27(37)25(18-23-13-8-5-9-14-23)34-29(39)41-31(21-35)15-10-16-31/h4-9,11-14,24-27,32,35-37H,10,15-21H2,1-3H3,(H,33,38)(H,34,39)/t24-,25-,26+,27+/m0/s1
InChIKey
GWOLGQLCRSIHJT-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[1-(hydroxymethyl)cyclobutyl]oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.32574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.333016 249.3
[M+Na]+ 594.314958 240.2
[M-H]- 570.318464 250.6
[M+NH4]+ 589.359563 243.3
[M+K]+ 610.288898 244.3
[M+H-H2O]+ 554.323000 232.4
[M+HCOO]- 616.323941 257.6
[M+CH3COO]- 630.339591 255.4
[M+Na-2H]- 592.300406 243.4
[M]+ 571.32519142 255.4
[M]- 571.32628858 255.4
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.