CID 5904

Penicillin g

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKey
JGSARLDLIJGVTE-MBNYWOFBSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

11747
References

79985
Patents

334.09872 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 177.1
[M+Na]+ 357.08794 180.4
[M+NH4]+ 352.13254 180.2
[M+K]+ 373.06188 176.6
[M-H]- 333.09144 174.8
[M+Na-2H]- 355.07339 177.4
[M]+ 334.09817 175.9
[M]- 334.09927 175.9
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