CID 16727684

1h-1,2,4-triazolium, 4-[[[2-(acetylamino)ethoxy]carbonyl]oxy]-1-[(2r,3r)-2-(2,4-difluorophenyl)-2-hydroxy-3-[2-oxo-3-[4-(1h-tetrazol-1-yl)phenyl]-1-imidazolidinyl]butyl]-

Structural Information

Molecular Formula
C27H29F2N10O6
SMILES
C[C@H]([C@](C[N+]1=CN(C=N1)OC(=O)OCCNC(=O)C)(C2=C(C=C(C=C2)F)F)O)N3CCN(C3=O)C4=CC=C(C=C4)N5C=NN=N5
InChI
InChI=1S/C27H28F2N10O6/c1-18(37-10-11-38(25(37)41)21-4-6-22(7-5-21)39-15-31-33-34-39)27(43,23-8-3-20(28)13-24(23)29)14-35-17-36(16-32-35)45-26(42)44-12-9-30-19(2)40/h3-8,13,15-18,43H,9-12,14H2,1-2H3/p+1/t18-,27-/m1/s1
InChIKey
SAXXWBSQUHSJAS-DNOBIOAJSA-O
Compound name
2-acetamidoethyl [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] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.22394 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.23122 228.5
[M+Na]+ 650.21316 231.8
[M-H]- 626.21666 234.0
[M+NH4]+ 645.25776 221.5
[M+K]+ 666.18710 222.3
[M+H-H2O]+ 610.22120 217.4
[M+HCOO]- 672.22214 235.2
[M+CH3COO]- 686.23779 250.8
[M+Na-2H]- 648.19861 226.7
[M]+ 627.22339 229.5
[M]- 627.22449 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.