CID 92879

Propicillin

Structural Information

Molecular Formula
C18H22N2O5S
SMILES
CCC(C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC3=CC=CC=C3
InChI
InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1
InChIKey
HOCWPKXKMNXINF-XQERAMJGSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxybutanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

38
References

6307
Patents

378.12494 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13222 189.2
[M+Na]+ 401.11416 191.2
[M+NH4]+ 396.15876 191.2
[M+K]+ 417.08810 188.2
[M-H]- 377.11766 186.1
[M+Na-2H]- 399.09961 188.3
[M]+ 378.12439 187.5
[M]- 378.12549 187.5
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