CID 134331

6-sulfoaminopenicillanic acid

Structural Information

Molecular Formula
C8H12N2O6S2
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NS(=O)(=O)O)C(=O)O)C
InChI
InChI=1S/C8H12N2O6S2/c1-8(2)4(7(12)13)10-5(11)3(6(10)17-8)9-18(14,15)16/h3-4,6,9H,1-2H3,(H,12,13)(H,14,15,16)/t3-,4+,6-/m1/s1
InChIKey
MLMMPOPYWFDUAP-ALEPSDHESA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

296.01367 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.02095 157.1
[M+Na]+ 319.00289 160.6
[M-H]- 295.00639 155.9
[M+NH4]+ 314.04749 167.0
[M+K]+ 334.97683 160.9
[M+H-H2O]+ 279.01093 147.6
[M+HCOO]- 341.01187 161.6
[M+CH3COO]- 355.02752 198.2
[M+Na-2H]- 316.98834 157.9
[M]+ 296.01312 167.8
[M]- 296.01422 167.8
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