CID 460469

Chembl356345

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)CCO)O)O
InChI
InChI=1S/C31H47N3O7/c1-30(2,3)40-28(38)33-24(18-22-12-8-6-9-13-22)26(36)20-32-21-27(37)25(19-23-14-10-7-11-15-23)34-29(39)41-31(4,5)16-17-35/h6-15,24-27,32,35-37H,16-21H2,1-5H3,(H,33,38)(H,34,39)/t24-,25-,26+,27+/m0/s1
InChIKey
MNIMGEUUKJMGNE-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(4-hydroxy-2-methylbutan-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.34871 237.5
[M+Na]+ 596.33065 231.2
[M-H]- 572.33415 237.2
[M+NH4]+ 591.37525 236.9
[M+K]+ 612.30459 231.6
[M+H-H2O]+ 556.33869 228.0
[M+HCOO]- 618.33963 247.4
[M+CH3COO]- 632.35528 256.8
[M+Na-2H]- 594.31610 234.2
[M]+ 573.34088 238.1
[M]- 573.34198 238.1
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.