CID 6337911

Cefempidone

Structural Information

Molecular Formula
C22H22N7O6S2
SMILES
C1CNC(=O)C1O/N=C(/C2=CN=C(S2)N)\C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C[N+]5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C22H21N7O6S2/c23-22-25-8-13(37-22)14(27-35-12-4-5-24-17(12)30)18(31)26-15-19(32)29-16(21(33)34)11(10-36-20(15)29)9-28-6-2-1-3-7-28/h1-3,6-8,12,15,20H,4-5,9-10H2,(H4-,23,24,25,26,27,30,31,33,34)/p+1/t12?,15-,20-/m1/s1
InChIKey
CUCFRCCRYQDMNM-PXIRVSTKSA-O
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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

991
Patents

544.1073 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.11458 212.2
[M+Na]+ 567.09652 209.6
[M-H]- 543.10002 217.0
[M+NH4]+ 562.14112 207.0
[M+K]+ 583.07046 204.0
[M+H-H2O]+ 527.10456 199.2
[M+HCOO]- 589.10550 214.1
[M+CH3COO]- 603.12115 241.5
[M+Na-2H]- 565.08197 210.1
[M]+ 544.10675 217.0
[M]- 544.10785 217.0
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.