CID 135499641

Ceftriaxone & sulbactam

Structural Information

Molecular Formula
C20H22N8O7S3
SMILES
C[C@]1(C(=O)N2[C@@]1(SCC(=C2C(=O)O)CSC3=NN(C(=O)C(=O)N3)C)C)NC(=O)/C(=N/OC)/C4=CSC(=N4)N
InChI
InChI=1S/C20H22N8O7S3/c1-19(24-12(29)10(26-35-4)9-7-36-17(21)22-9)16(34)28-11(15(32)33)8(6-38-20(19,28)2)5-37-18-23-13(30)14(31)27(3)25-18/h7H,5-6H2,1-4H3,(H2,21,22)(H,24,29)(H,32,33)(H,23,25,30)/b26-10+/t19-,20-/m1/s1
InChIKey
NADCTLPCEGYVDB-GYQGCDLFSA-N
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6,7-dimethyl-3-[(1-methyl-5,6-dioxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-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

1
References

0
Patents

582.07733 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.08461 219.9
[M+Na]+ 605.06655 220.0
[M-H]- 581.07005 218.3
[M+NH4]+ 600.11115 214.5
[M+K]+ 621.04049 217.9
[M+H-H2O]+ 565.07459 207.4
[M+HCOO]- 627.07553 216.0
[M+CH3COO]- 641.09118 255.8
[M+Na-2H]- 603.05200 221.1
[M]+ 582.07678 231.0
[M]- 582.07788 231.0
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.