PubChemLite - Phenethicillin (C17H20N2O5S)

Structural Information

Molecular Formula

SMILES

CC(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/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/t9?,11-,12+,15-/m1/s1

InChIKey

NONJJLVGHLVQQM-JHXYUMNGSA-N

Compound name

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-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]+	365.11656	183.9
[M+Na]+	387.09850	186.7
[M-H]-	363.10200	187.8
[M+NH4]+	382.14310	192.1
[M+K]+	403.07244	187.7
[M+H-H2O]+	347.10654	172.1
[M+HCOO]-	409.10748	193.9
[M+CH3COO]-	423.12313	217.0
[M+Na-2H]-	385.08395	180.6
[M]+	364.10873	195.4
[M]-	364.10983	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.11656

183.9

[M+Na]+

387.09850

186.7

[M-H]-

363.10200

187.8

[M+NH4]+

382.14310

192.1

[M+K]+

403.07244

187.7

[M+H-H2O]+

347.10654

172.1

[M+HCOO]-

409.10748

193.9

[M+CH3COO]-

423.12313

217.0

[M+Na-2H]-

385.08395

180.6

[M]+

364.10873

195.4

[M]-

364.10983

195.4

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

Phenethicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe