PubChemLite - Methicillin (C17H20N2O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C

InChI

InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

InChIKey

RJQXTJLFIWVMTO-TYNCELHUSA-N

Compound name

(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)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]+	381.11150	184.5
[M+Na]+	403.09344	188.6
[M-H]-	379.09694	188.8
[M+NH4]+	398.13804	192.4
[M+K]+	419.06738	189.8
[M+H-H2O]+	363.10148	173.0
[M+HCOO]-	425.10242	195.5
[M+CH3COO]-	439.11807	220.9
[M+Na-2H]-	401.07889	181.5
[M]+	380.10367	198.7
[M]-	380.10477	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.11150

184.5

[M+Na]+

403.09344

188.6

[M-H]-

379.09694

188.8

[M+NH4]+

398.13804

192.4

[M+K]+

419.06738

189.8

[M+H-H2O]+

363.10148

173.0

[M+HCOO]-

425.10242

195.5

[M+CH3COO]-

439.11807

220.9

[M+Na-2H]-

401.07889

181.5

[M]+

380.10367

198.7

[M]-

380.10477

198.7

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

Methicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe