CID 16727676

[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] acetate

Structural Information

Molecular Formula
C24H24F2N9O4
SMILES
C[C@H]([C@](C[N+]1=CN(C=N1)OC(=O)C)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5
InChI
InChI=1S/C24H24F2N9O4/c1-16(33-9-10-34(23(33)37)19-4-6-20(7-5-19)35-13-27-29-30-35)24(38,21-8-3-18(25)11-22(21)26)12-31-15-32(14-28-31)39-17(2)36/h3-8,11,13-16,38H,9-10,12H2,1-2H3/q+1/t16-,24-/m1/s1
InChIKey
CHNIRAWDNJPMMY-VOIUYBSRSA-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.19196 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.19924 217.1
[M+Na]+ 563.18118 223.7
[M-H]- 539.18468 222.2
[M+NH4]+ 558.22578 213.9
[M+K]+ 579.15512 212.4
[M+H-H2O]+ 523.18922 205.6
[M+HCOO]- 585.19016 223.9
[M+CH3COO]- 599.20581 235.5
[M+Na-2H]- 561.16663 214.1
[M]+ 540.19141 216.6
[M]- 540.19251 216.6
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.