CID 9808944

635292-67-0

Structural Information

Molecular Formula
C19H24FN11O5S2
SMILES
CN(C(=N)N1CCNCC1)/N=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCF)/C4=NSC(=N4)N)SC2)C(=O)O
InChI
InChI=1S/C19H24FN11O5S2/c1-29(19(22)30-4-2-23-3-5-30)24-6-9-7-37-16-11(15(33)31(16)12(9)17(34)35)25-14(32)10(27-36-8-20)13-26-18(21)38-28-13/h6,11,16,22-23H,2-5,7-8H2,1H3,(H,25,32)(H,34,35)(H2,21,26,28)/b22-19?,24-6+,27-10-/t11-,16-/m1/s1
InChIKey
VNZAURNTTOSQRE-XQMVPPGESA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(E)-[methyl(piperazine-1-carboximidoyl)hydrazinylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

569.13873 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.14601 220.7
[M+Na]+ 592.12795 215.0
[M-H]- 568.13145 220.6
[M+NH4]+ 587.17255 212.0
[M+K]+ 608.10189 216.4
[M+H-H2O]+ 552.13599 201.9
[M+HCOO]- 614.13693 221.2
[M+CH3COO]- 628.15258 265.3
[M+Na-2H]- 590.11340 218.2
[M]+ 569.13818 223.3
[M]- 569.13928 223.3
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.