CID 5479352

Chembl47514

Structural Information

Molecular Formula
C33H35F5N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CC2=C(C(=C(C(=C2F)F)F)F)F)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C33H35F5N2O5/c1-33(2,3)45-32(44)39-22(13-17-9-5-4-6-10-17)23(41)16-19(14-21-25(34)27(36)29(38)28(37)26(21)35)31(43)40-30-20-12-8-7-11-18(20)15-24(30)42/h4-12,19,22-24,30,41-42H,13-16H2,1-3H3,(H,39,44)(H,40,43)/t19-,22+,23+,24-,30+/m1/s1
InChIKey
LUXWCCSCNDRTSF-BDRWXFPQSA-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-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

634.24664 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.25392 250.5
[M+Na]+ 657.23586 252.3
[M-H]- 633.23936 251.3
[M+NH4]+ 652.28046 252.1
[M+K]+ 673.20980 247.5
[M+H-H2O]+ 617.24390 237.7
[M+HCOO]- 679.24484 256.8
[M+CH3COO]- 693.26049 270.3
[M+Na-2H]- 655.22131 239.9
[M]+ 634.24609 246.0
[M]- 634.24719 246.0
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.