CID 5479348

Chembl296493

Structural Information

Molecular Formula
C33H41N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)N)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)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20,34H2,1-3H3,(H,35,40)(H,36,39)/t24-,27+,28+,29-,30+/m1/s1
InChIKey
NIVFOBJWDLTHTO-BANMPPSNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[(4-aminophenyl)methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
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 234.8
[M+Na]+ 582.29382 231.6
[M-H]- 558.29732 240.4
[M+NH4]+ 577.33842 238.0
[M+K]+ 598.26776 229.1
[M+H-H2O]+ 542.30186 225.6
[M+HCOO]- 604.30280 247.0
[M+CH3COO]- 618.31845 257.6
[M+Na-2H]- 580.27927 229.9
[M]+ 559.30405 232.3
[M]- 559.30515 232.3
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.