CID 46863993

(6r,7r)-7-amino-3-(imidazo[1,2-b]pyridazin-1(5h)-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydroiodide

Structural Information

Molecular Formula
C14H15N5O3S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CN3C=CN4C3=CC=CN4
InChI
InChI=1S/C14H15N5O3S/c15-10-12(20)19-11(14(21)22)8(7-23-13(10)19)6-17-4-5-18-9(17)2-1-3-16-18/h1-5,10,13,16H,6-7,15H2,(H,21,22)/t10-,13-/m1/s1
InChIKey
NDXTUUKQLANBAV-ZWNOBZJWSA-N
Compound name
(6R,7R)-7-amino-3-(5H-imidazo[1,2-b]pyridazin-1-ylmethyl)-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

0
References

0
Patents

333.08957 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09685 173.9
[M+Na]+ 356.07879 179.4
[M-H]- 332.08229 173.5
[M+NH4]+ 351.12339 178.2
[M+K]+ 372.05273 177.3
[M+H-H2O]+ 316.08683 160.1
[M+HCOO]- 378.08777 179.5
[M+CH3COO]- 392.10342 180.9
[M+Na-2H]- 354.06424 172.1
[M]+ 333.08902 180.2
[M]- 333.09012 180.2
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.