CID 16727682

[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] 1,3-dioxan-5-yl carbonate

Structural Information

Molecular Formula
C27H28F2N9O7
SMILES
C[C@H]([C@](C[N+]1=CN(C=N1)OC(=O)OC2COCOC2)(C3=C(C=C(C=C3)F)F)O)N4CCN(C4=O)C5=CC=C(C=C5)N6C=NN=N6
InChI
InChI=1S/C27H28F2N9O7/c1-18(36-8-9-37(25(36)39)20-3-5-21(6-4-20)38-14-30-32-33-38)27(41,23-7-2-19(28)10-24(23)29)13-34-16-35(15-31-34)45-26(40)44-22-11-42-17-43-12-22/h2-7,10,14-16,18,22,41H,8-9,11-13,17H2,1H3/q+1/t18-,27-/m1/s1
InChIKey
DLFIAGGLDMTCEA-DNOBIOAJSA-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] 1,3-dioxan-5-yl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.20795 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.21523 227.0
[M+Na]+ 651.19717 229.8
[M-H]- 627.20067 235.0
[M+NH4]+ 646.24177 216.8
[M+K]+ 667.17111 222.2
[M+H-H2O]+ 611.20521 215.5
[M+HCOO]- 673.20615 228.5
[M+CH3COO]- 687.22180 247.9
[M+Na-2H]- 649.18262 222.3
[M]+ 628.20740 225.7
[M]- 628.20850 225.7
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.