CID 16727680

[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] propyl carbonate

Structural Information

Molecular Formula
C26H28F2N9O5
SMILES
CCCOC(=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/C26H28F2N9O5/c1-3-12-41-25(39)42-34-16-30-33(17-34)14-26(40,22-9-4-19(27)13-23(22)28)18(2)35-10-11-36(24(35)38)20-5-7-21(8-6-20)37-15-29-31-32-37/h4-9,13,15-18,40H,3,10-12,14H2,1-2H3/q+1/t18-,26-/m1/s1
InChIKey
NQGUZBXAUWCHEU-WXTAPIANSA-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] propyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.21814 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.22542 225.7
[M+Na]+ 607.20736 231.0
[M-H]- 583.21086 230.7
[M+NH4]+ 602.25196 220.8
[M+K]+ 623.18130 220.3
[M+H-H2O]+ 567.21540 214.0
[M+HCOO]- 629.21634 232.1
[M+CH3COO]- 643.23199 242.0
[M+Na-2H]- 605.19281 222.5
[M]+ 584.21759 226.9
[M]- 584.21869 226.9
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.