CID 462291

Bdbm9629

Structural Information

Molecular Formula
C32H38F3N3O5S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=C(C=C3)C(F)(F)F)NS(=O)(=O)C)O
InChI
InChI=1S/C32H38F3N3O5S2/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(38-45(4,42)43)20-44-24-16-14-23(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+/m0/s1
InChIKey
OGBJBZVZMBRXKU-UPRLRBBYSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-[4-(trifluoromethyl)phenyl]sulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.2205 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.22778 245.9
[M+Na]+ 688.20972 242.9
[M-H]- 664.21322 246.2
[M+NH4]+ 683.25432 243.2
[M+K]+ 704.18366 237.5
[M+H-H2O]+ 648.21776 233.3
[M+HCOO]- 710.21870 245.5
[M+CH3COO]- 724.23435 270.1
[M+Na-2H]- 686.19517 245.7
[M]+ 665.21995 244.4
[M]- 665.22105 244.4
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.