CID 16727685

1-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(4-methyl-1,2,4-triazol-4-ium-1-yl)propyl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one

Structural Information

Molecular Formula
C23H24F2N9O2
SMILES
C[C@H]([C@](CN1C=[N+](C=N1)C)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5
InChI
InChI=1S/C23H24F2N9O2/c1-16(23(36,12-31-15-30(2)14-27-31)20-8-3-17(24)11-21(20)25)32-9-10-33(22(32)35)18-4-6-19(7-5-18)34-13-26-28-29-34/h3-8,11,13-16,36H,9-10,12H2,1-2H3/q+1/t16-,23-/m1/s1
InChIKey
OLEZENPGVAOJKU-WAIKUNEKSA-N
Compound name
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(4-methyl-1,2,4-triazol-4-ium-1-yl)butan-2-yl]-3-[4-(tetrazol-1-yl)phenyl]imidazolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.2021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.20938 211.8
[M+Na]+ 519.19132 219.8
[M-H]- 495.19482 216.5
[M+NH4]+ 514.23592 210.7
[M+K]+ 535.16526 207.0
[M+H-H2O]+ 479.19936 199.8
[M+HCOO]- 541.20030 219.4
[M+CH3COO]- 555.21595 229.5
[M+Na-2H]- 517.17677 209.1
[M]+ 496.20155 209.9
[M]- 496.20265 209.9
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.