PubChemLite - Quinacillin (C18H16N4O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=NC4=CC=CC=C4N=C3C(=O)O)C(=O)O)C

InChI

InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1

InChIKey

GPMSLJIYNWBYEL-TYNCELHUSA-N

Compound name

(2S,5R,6R)-6-[(3-carboxyquinoxaline-2-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	417.08632	195.6
[M+Na]+	439.06826	199.9
[M-H]-	415.07176	197.0
[M+NH4]+	434.11286	199.2
[M+K]+	455.04220	200.1
[M+H-H2O]+	399.07630	182.9
[M+HCOO]-	461.07724	201.2
[M+CH3COO]-	475.09289	225.7
[M+Na-2H]-	437.05371	193.5
[M]+	416.07849	207.0
[M]-	416.07959	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.08632

195.6

[M+Na]+

439.06826

199.9

[M-H]-

415.07176

197.0

[M+NH4]+

434.11286

199.2

[M+K]+

455.04220

200.1

[M+H-H2O]+

399.07630

182.9

[M+HCOO]-

461.07724

201.2

[M+CH3COO]-

475.09289

225.7

[M+Na-2H]-

437.05371

193.5

[M]+

416.07849

207.0

[M]-

416.07959

207.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Quinacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe