CID 11082

6-aminopenicillanic acid

Structural Information

Molecular Formula
C8H12N2O3S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
InChI
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1
InChIKey
NGHVIOIJCVXTGV-ALEPSDHESA-N
Compound name
(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

285
References

6647
Patents

216.05687 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06415 147.9
[M+Na]+ 239.04609 150.4
[M+NH4]+ 234.09069 151.8
[M+K]+ 255.02003 147.7
[M-H]- 215.04959 143.9
[M+Na-2H]- 237.03154 146.2
[M]+ 216.05632 146.0
[M]- 216.05742 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe