CID 36273

Mecillinam

Structural Information

Molecular Formula
C15H23N3O3S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C
InChI
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1
InChIKey
BWWVAEOLVKTZFQ-NTZNESFSSA-N
Compound name
(2S,5R,6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

519
References

10973
Patents

325.14603 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15331 176.2
[M+Na]+ 348.13525 177.0
[M+NH4]+ 343.17985 179.0
[M+K]+ 364.10919 174.2
[M-H]- 324.13875 173.7
[M+Na-2H]- 346.12070 175.1
[M]+ 325.14548 174.6
[M]- 325.14658 174.6
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