CID 16727678

[1-[(2r,3r)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-4-ium-4-yl] 2,2-dimethylpropanoate

Structural Information

Molecular Formula
C27H30F2N9O4
SMILES
C[C@H]([C@](C[N+]1=CN(C=N1)OC(=O)C(C)(C)C)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5
InChI
InChI=1S/C27H30F2N9O4/c1-18(36-11-12-37(25(36)40)20-6-8-21(9-7-20)38-15-30-32-33-38)27(41,22-10-5-19(28)13-23(22)29)14-34-17-35(16-31-34)42-24(39)26(2,3)4/h5-10,13,15-18,41H,11-12,14H2,1-4H3/q+1/t18-,27-/m1/s1
InChIKey
IEZSCUFOKGNCPM-DNOBIOAJSA-N
Compound name
[1-[(2R,3R)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-1-yl]butyl]-1,2,4-triazol-1-ium-4-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.2389 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.24618 228.9
[M+Na]+ 605.22812 234.5
[M-H]- 581.23162 234.2
[M+NH4]+ 600.27272 224.4
[M+K]+ 621.20206 223.6
[M+H-H2O]+ 565.23616 218.1
[M+HCOO]- 627.23710 233.3
[M+CH3COO]- 641.25275 243.0
[M+Na-2H]- 603.21357 226.6
[M]+ 582.23835 228.7
[M]- 582.23945 228.7
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.