CID 468411

Chembl2114201

Structural Information

Molecular Formula
C33H41N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-26(18-22-12-6-4-7-13-22)29(38)21-34-27(19-23-14-8-5-9-15-23)31(39)36-30-25-17-11-10-16-24(25)20-28(30)37/h4-17,26-30,34,37-38H,18-21H2,1-3H3,(H,35,40)(H,36,39)/t26-,27-,28+,29-,30-/m0/s1
InChIKey
QHSSQFJZPOJIOL-KTBGKDHWSA-N
Compound name
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2S)-1-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

559.3046 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.31188 233.3
[M+Na]+ 582.29382 229.2
[M-H]- 558.29732 238.9
[M+NH4]+ 577.33842 236.4
[M+K]+ 598.26776 226.8
[M+H-H2O]+ 542.30186 223.8
[M+HCOO]- 604.30280 246.1
[M+CH3COO]- 618.31845 256.5
[M+Na-2H]- 580.27927 230.2
[M]+ 559.30405 231.3
[M]- 559.30515 231.3
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.