CID 462300

Bdbm9637

Structural Information

Molecular Formula
C32H38F3N3O6S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)C3=CC=C(C=C3)C(F)(F)F)NS(=O)(=O)C)O
InChI
InChI=1S/C32H38F3N3O6S2/c1-31(2,3)37-29(40)25-13-9-8-12-22(25)19-28(39)26(18-21-10-6-5-7-11-21)36-30(41)27(38-46(4,43)44)20-45(42)24-16-14-23(15-17-24)32(33,34)35/h5-17,26-28,38-39H,18-20H2,1-4H3,(H,36,41)(H,37,40)/t26-,27+,28+,45?/m0/s1
InChIKey
NPLFNBJIFTVVCM-MBWFLUOQSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-[4-(trifluoromethyl)phenyl]sulfinylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.2154 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.22268 247.1
[M+Na]+ 704.20462 243.5
[M-H]- 680.20812 247.3
[M+NH4]+ 699.24922 243.5
[M+K]+ 720.17856 239.3
[M+H-H2O]+ 664.21266 234.8
[M+HCOO]- 726.21360 246.1
[M+CH3COO]- 740.22925 272.4
[M+Na-2H]- 702.19007 246.9
[M]+ 681.21485 245.8
[M]- 681.21595 245.8
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.