CID 468415

Chembl2115206

Structural Information

Molecular Formula
C33H41N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC(C(C2=CC=CC=C2)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H41N3O6/c1-33(2,3)42-32(41)35-25(18-21-12-6-4-7-13-21)27(38)20-34-29(30(39)22-14-8-5-9-15-22)31(40)36-28-24-17-11-10-16-23(24)19-26(28)37/h4-17,25-30,34,37-39H,18-20H2,1-3H3,(H,35,41)(H,36,40)/t25-,26+,27+,28-,29?,30?/m0/s1
InChIKey
DVQJSJPUAWVJNQ-CWBCXPFJSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-hydroxy-3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-oxo-1-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.29956 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.30684 233.6
[M+Na]+ 598.28878 228.4
[M-H]- 574.29228 238.0
[M+NH4]+ 593.33338 235.2
[M+K]+ 614.26272 227.3
[M+H-H2O]+ 558.29682 224.6
[M+HCOO]- 620.29776 244.1
[M+CH3COO]- 634.31341 257.8
[M+Na-2H]- 596.27423 229.7
[M]+ 575.29901 230.7
[M]- 575.30011 230.7
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.