PubChemLite - Azlocillin (C20H23N5O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCNC4=O)C(=O)O)C

InChI

InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1

InChIKey

JTWOMNBEOCYFNV-NFFDBFGFSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-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]+	462.14418	208.2
[M+Na]+	484.12612	207.3
[M-H]-	460.12962	211.2
[M+NH4]+	479.17072	209.9
[M+K]+	500.10006	208.5
[M+H-H2O]+	444.13416	195.6
[M+HCOO]-	506.13510	213.1
[M+CH3COO]-	520.15075	233.1
[M+Na-2H]-	482.11157	201.2
[M]+	461.13635	214.7
[M]-	461.13745	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.14418

208.2

[M+Na]+

484.12612

207.3

[M-H]-

460.12962

211.2

[M+NH4]+

479.17072

209.9

[M+K]+

500.10006

208.5

[M+H-H2O]+

444.13416

195.6

[M+HCOO]-

506.13510

213.1

[M+CH3COO]-

520.15075

233.1

[M+Na-2H]-

482.11157

201.2

[M]+

461.13635

214.7

[M]-

461.13745

214.7

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

Azlocillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe