CID 5275635

[4-[[3-[(2r,3r)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxy-butyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethyl-phenyl] (2s)-pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C37H36F2N5O3S
SMILES
CC1=CC(=CC(=C1OC(=O)[C@@H]2CCCN2)C)C[N+]3=CN(C=C3)C[C@](C4=C(C=C(C=C4)F)F)([C@@H](C)C5=NC(=CS5)C6=CC=C(C=C6)C#N)O
InChI
InChI=1S/C37H36F2N5O3S/c1-23-15-27(16-24(2)34(23)47-36(45)32-5-4-12-41-32)19-43-13-14-44(22-43)21-37(46,30-11-10-29(38)17-31(30)39)25(3)35-42-33(20-48-35)28-8-6-26(18-40)7-9-28/h6-11,13-17,20,22,25,32,41,46H,4-5,12,19,21H2,1-3H3/q+1/t25-,32-,37+/m0/s1
InChIKey
PDIDDPCWMSTNOP-KPROOAEESA-N
Compound name
[4-[[3-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-2-hydroxybutyl]imidazol-1-ium-1-yl]methyl]-2,6-dimethylphenyl] (2S)-pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.2507 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.25798 262.1
[M+Na]+ 691.23992 268.4
[M-H]- 667.24342 268.6
[M+NH4]+ 686.28452 259.6
[M+K]+ 707.21386 253.3
[M+H-H2O]+ 651.24796 245.8
[M+HCOO]- 713.24890 263.7
[M+CH3COO]- 727.26455 260.7
[M+Na-2H]- 689.22537 251.4
[M]+ 668.25015 256.3
[M]- 668.25125 256.3
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.