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]+ 311.06963 165.2
[M+Na]+ 333.05157 170.1
[M-H]- 309.05507 171.0
[M+NH4]+ 328.09617 176.5
[M+K]+ 349.02551 172.2
[M+H-H2O]+ 293.05961 155.9
[M+HCOO]- 355.06055 177.8
[M+CH3COO]- 369.07620 204.9
[M+Na-2H]- 331.03702 163.5
[M]+ 310.06180 177.4
[M]- 310.06290 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