CID 5479351

Chembl296484

Structural Information

Molecular Formula
C34H39F3N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=CC=C(C=C2)C(F)(F)F)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29-,30+/m1/s1
InChIKey
GHBUZSGLSLUJLN-BANMPPSNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(trifluoromethyl)phenyl]methyl]hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

612.2811 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.28838 244.4
[M+Na]+ 635.27032 242.4
[M-H]- 611.27382 246.5
[M+NH4]+ 630.31492 246.0
[M+K]+ 651.24426 238.9
[M+H-H2O]+ 595.27836 233.2
[M+HCOO]- 657.27930 251.0
[M+CH3COO]- 671.29495 262.4
[M+Na-2H]- 633.25577 238.9
[M]+ 612.28055 240.1
[M]- 612.28165 240.1
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

No patent data available for this compound.