CID 6438232

Penicillin f

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
CC/C=C/CC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O
InChI
InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/b6-5+/t9-,10+,12-/m1/s1
InChIKey
QRLCJUNAKLMRGP-ZTWGYATJSA-N
Compound name
(2S,5R,6R)-6-[[(E)-hex-3-enoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

502
Patents

312.11438 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 177.6
[M+Na]+ 335.10360 178.4
[M+NH4]+ 330.14820 179.4
[M+K]+ 351.07754 175.1
[M-H]- 311.10710 172.3
[M+Na-2H]- 333.08905 173.9
[M]+ 312.11383 174.9
[M]- 312.11493 174.9
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