CID 209824

2-bromofurylpenicillin sodium

Structural Information

Molecular Formula
C13H13BrN2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=CC=C(O3)Br)C(=O)O)C
InChI
InChI=1S/C13H13BrN2O5S/c1-13(2)8(12(19)20)16-10(18)7(11(16)22-13)15-9(17)5-3-4-6(14)21-5/h3-4,7-8,11H,1-2H3,(H,15,17)(H,19,20)/t7-,8+,11-/m1/s1
InChIKey
MMXHZLKLPBPXIK-VHSKPIJISA-N
Compound name
(2S,5R,6R)-6-[(5-bromofuran-2-carbonyl)amino]-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

0
Patents

387.97287 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.98015 163.4
[M+Na]+ 410.96209 172.1
[M-H]- 386.96559 171.7
[M+NH4]+ 406.00669 175.9
[M+K]+ 426.93603 165.8
[M+H-H2O]+ 370.97013 160.2
[M+HCOO]- 432.97107 174.4
[M+CH3COO]- 446.98672 214.2
[M+Na-2H]- 408.94754 163.7
[M]+ 387.97232 193.1
[M]- 387.97342 193.1
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.