CID 462309

Bdbm9646

Structural Information

Molecular Formula
C32H38F3N3O7S2
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CS(=O)(=O)C3=CC=C(C=C3)C(F)(F)F)NS(=O)(=O)C)O
InChI
InChI=1S/C32H38F3N3O7S2/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(4,42)43)20-47(44,45)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
FGQNCFQKCUNIIC-UPRLRBBYSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)-3-[4-(trifluoromethyl)phenyl]sulfonylpropanoyl]amino]-4-phenylbutyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.2103 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.21758 248.4
[M+Na]+ 720.19952 245.0
[M-H]- 696.20302 248.7
[M+NH4]+ 715.24412 244.0
[M+K]+ 736.17346 241.4
[M+H-H2O]+ 680.20756 236.2
[M+HCOO]- 742.20850 247.3
[M+CH3COO]- 756.22415 273.4
[M+Na-2H]- 718.18497 251.5
[M]+ 697.20975 247.5
[M]- 697.21085 247.5
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.