CID 460472

Chembl346860

Structural Information

Molecular Formula
C31H46N4O7
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)CNC=O)O)O
InChI
InChI=1S/C31H46N4O7/c1-30(2,3)41-28(39)34-24(16-22-12-8-6-9-13-22)26(37)18-32-19-27(38)25(17-23-14-10-7-11-15-23)35-29(40)42-31(4,5)20-33-21-36/h6-15,21,24-27,32,37-38H,16-20H2,1-5H3,(H,33,36)(H,34,39)(H,35,40)/t24-,25-,26+,27+/m0/s1
InChIKey
COLJWDDMOPGFPN-GWMMUDDPSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(1-formamido-2-methylpropan-2-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.3367 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.34398 238.8
[M+Na]+ 609.32592 232.2
[M-H]- 585.32942 239.7
[M+NH4]+ 604.37052 222.0
[M+K]+ 625.29986 233.2
[M+H-H2O]+ 569.33396 228.6
[M+HCOO]- 631.33490 217.4
[M+CH3COO]- 645.35055 263.5
[M+Na-2H]- 607.31137 236.7
[M]+ 586.33615 239.7
[M]- 586.33725 239.7
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.