CID 16727681

[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] isopropyl carbonate

Structural Information

Molecular Formula
C26H28F2N9O5
SMILES
C[C@H]([C@](C[N+]1=CN(C=N1)OC(=O)OC(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/C26H28F2N9O5/c1-17(2)41-25(39)42-34-15-30-33(16-34)13-26(40,22-9-4-19(27)12-23(22)28)18(3)35-10-11-36(24(35)38)20-5-7-21(8-6-20)37-14-29-31-32-37/h4-9,12,14-18,40H,10-11,13H2,1-3H3/q+1/t18-,26-/m1/s1
InChIKey
FBJSCUVHPYLRGO-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] propan-2-yl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.21814 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.22542 223.9
[M+Na]+ 607.20736 228.9
[M-H]- 583.21086 229.2
[M+NH4]+ 602.25196 219.0
[M+K]+ 623.18130 218.9
[M+H-H2O]+ 567.21540 212.8
[M+HCOO]- 629.21634 229.5
[M+CH3COO]- 643.23199 242.7
[M+Na-2H]- 605.19281 220.2
[M]+ 584.21759 224.7
[M]- 584.21869 224.7
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.