CID 454790

(oh)2prnh2 isostere, cf3-piperid deriv.

Structural Information

Molecular Formula
C40H54F3N3O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(CN2CCCC[C@H]2C(F)(F)F)O)O)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C40H54F3N3O6S/c1-26(2)35(45-37(49)30(25-53(51,52)39(3,4)5)23-29-18-13-17-28-16-9-10-19-31(28)29)38(50)44-32(22-27-14-7-6-8-15-27)36(48)33(47)24-46-21-12-11-20-34(46)40(41,42)43/h6-10,13-19,26,30,32-36,47-48H,11-12,20-25H2,1-5H3,(H,44,50)(H,45,49)/t30-,32+,33?,34+,35+,36-/m1/s1
InChIKey
AYMBUWCDHYUBIM-VBNUECCASA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R)-3,4-dihydroxy-1-phenyl-5-[(2S)-2-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.3685 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.37578 262.3
[M+Na]+ 784.35772 253.8
[M-H]- 760.36122 259.6
[M+NH4]+ 779.40232 254.2
[M+K]+ 800.33166 252.4
[M+H-H2O]+ 744.36576 251.1
[M+HCOO]- 806.36670 254.0
[M+CH3COO]- 820.38235 288.2
[M+Na-2H]- 782.34317 257.8
[M]+ 761.36795 257.3
[M]- 761.36905 257.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.