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]+ 572.33302 249.3
[M+Na]+ 594.31496 240.2
[M-H]- 570.31846 250.6
[M+NH4]+ 589.35956 243.3
[M+K]+ 610.28890 244.3
[M+H-H2O]+ 554.32300 232.4
[M+HCOO]- 616.32394 257.6
[M+CH3COO]- 630.33959 255.4
[M+Na-2H]- 592.30041 243.4
[M]+ 571.32519 255.4
[M]- 571.32629 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.