CID 71463600

N-ethoxy-benzylpenicillinamide

Structural Information

Molecular Formula
C18H23N3O4S
SMILES
CCONC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C
InChI
InChI=1S/C18H23N3O4S/c1-4-25-20-15(23)14-18(2,3)26-17-13(16(24)21(14)17)19-12(22)10-11-8-6-5-7-9-11/h5-9,13-14,17H,4,10H2,1-3H3,(H,19,22)(H,20,23)/t13-,14+,17-/m1/s1
InChIKey
FLOMJSVKTIIALC-JKIFEVAISA-N
Compound name
(2S,5R,6R)-N-ethoxy-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.14093 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14821 190.5
[M+Na]+ 400.13015 192.6
[M+NH4]+ 395.17475 192.9
[M+K]+ 416.10409 188.3
[M-H]- 376.13365 188.7
[M+Na-2H]- 398.11560 190.5
[M]+ 377.14038 189.1
[M]- 377.14148 189.1
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.