CID 460471

Chembl344953

Structural Information

Molecular Formula
C31H47N3O7
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)OC(C)(C)COC)O)O
InChI
InChI=1S/C31H47N3O7/c1-30(2,3)40-28(37)33-24(17-22-13-9-7-10-14-22)26(35)19-32-20-27(36)25(18-23-15-11-8-12-16-23)34-29(38)41-31(4,5)21-39-6/h7-16,24-27,32,35-36H,17-21H2,1-6H3,(H,33,37)(H,34,38)/t24-,25-,26+,27+/m0/s1
InChIKey
AOKZGGWSSNWWSS-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-methoxy-2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.34143 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.34871 238.4
[M+Na]+ 596.33065 232.5
[M-H]- 572.33415 239.3
[M+NH4]+ 591.37525 238.4
[M+K]+ 612.30459 233.5
[M+H-H2O]+ 556.33869 228.5
[M+HCOO]- 618.33963 249.7
[M+CH3COO]- 632.35528 258.7
[M+Na-2H]- 594.31610 235.4
[M]+ 573.34088 240.8
[M]- 573.34198 240.8
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.