CID 16727679

[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] ethyl carbonate

Structural Information

Molecular Formula
C25H26F2N9O5
SMILES
CCOC(=O)ON1C=N[N+](=C1)C[C@](C2=C(C=C(C=C2)F)F)([C@@H](C)N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5)O
InChI
InChI=1S/C25H26F2N9O5/c1-3-40-24(38)41-33-15-29-32(16-33)13-25(39,21-9-4-18(26)12-22(21)27)17(2)34-10-11-35(23(34)37)19-5-7-20(8-6-19)36-14-28-30-31-36/h4-9,12,14-17,39H,3,10-11,13H2,1-2H3/q+1/t17-,25-/m1/s1
InChIKey
VCCYYNXXHSYWNM-CRICUBBOSA-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] ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.2025 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.20978 222.1
[M+Na]+ 593.19172 227.9
[M-H]- 569.19522 227.2
[M+NH4]+ 588.23632 217.8
[M+K]+ 609.16566 217.3
[M+H-H2O]+ 553.19976 210.6
[M+HCOO]- 615.20070 228.8
[M+CH3COO]- 629.21635 239.4
[M+Na-2H]- 591.17717 219.3
[M]+ 570.20195 223.0
[M]- 570.20305 223.0
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.