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

literature stripe

Patent stripe

patents stripe