CID 72015

Panipenem

Structural Information

Molecular Formula
C15H21N3O4S
SMILES
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C)O
InChI
InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1
InChIKey
TYMABNNERDVXID-DLYFRVTGSA-N
Compound name
(5R,6S)-3-[(3S)-1-ethanimidoylpyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

98
References

7866
Patents

339.12527 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13255 183.2
[M+Na]+ 362.11449 183.1
[M+NH4]+ 357.15909 183.4
[M+K]+ 378.08843 184.9
[M-H]- 338.11799 178.6
[M+Na-2H]- 360.09994 177.8
[M]+ 339.12472 180.3
[M]- 339.12582 180.3
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