CID 16727677

[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] 2-methylpropanoate

Structural Information

Molecular Formula
C26H28F2N9O4
SMILES
C[C@H]([C@](C[N+]1=CN(C=N1)OC(=O)C(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/C26H28F2N9O4/c1-17(2)24(38)41-34-15-30-33(16-34)13-26(40,22-9-4-19(27)12-23(22)28)18(3)35-10-11-36(25(35)39)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
IPPDOLJJOZVOAP-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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2232 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.23048 222.5
[M+Na]+ 591.21242 227.9
[M-H]- 567.21592 227.6
[M+NH4]+ 586.25702 218.3
[M+K]+ 607.18636 217.0
[M+H-H2O]+ 551.22046 211.2
[M+HCOO]- 613.22140 228.0
[M+CH3COO]- 627.23705 241.3
[M+Na-2H]- 589.19787 218.3
[M]+ 568.22265 222.3
[M]- 568.22375 222.3
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.