CID 209818

Furylpenicillin sodium

Structural Information

Molecular Formula
C13H14N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=CC=CO3)C(=O)O)C
InChI
InChI=1S/C13H14N2O5S/c1-13(2)8(12(18)19)15-10(17)7(11(15)21-13)14-9(16)6-4-3-5-20-6/h3-5,7-8,11H,1-2H3,(H,14,16)(H,18,19)/t7-,8+,11-/m1/s1
InChIKey
WOGJJVWXOBEUCI-VHSKPIJISA-N
Compound name
(2S,5R,6R)-6-(furan-2-carbonylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

310.06235 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.069626 165.2
[M+Na]+ 333.051568 170.1
[M-H]- 309.055074 171.0
[M+NH4]+ 328.096173 176.5
[M+K]+ 349.025508 172.2
[M+H-H2O]+ 293.059610 155.9
[M+HCOO]- 355.060551 177.8
[M+CH3COO]- 369.076201 204.9
[M+Na-2H]- 331.037016 163.5
[M]+ 310.06180142 177.4
[M]- 310.06289858 177.4
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

patents stripe