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
10
Annotation Hits

51379
References

115232
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 175.9
[M+Na]+ 357.08794 180.0
[M-H]- 333.09144 180.1
[M+NH4]+ 352.13254 185.6
[M+K]+ 373.06188 179.8
[M+H-H2O]+ 317.09598 164.3
[M+HCOO]- 379.09692 187.2
[M+CH3COO]- 393.11257 211.0
[M+Na-2H]- 355.07339 173.8
[M]+ 334.09817 186.4
[M]- 334.09927 186.4
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

No patent data available for this compound.