5'-hydroxylmethylflucloxacillin penicilloic acid (5'-hm-flx-pa) (C19H19ClFN3O7S)

Structural Information

Molecular Formula

SMILES

CC1(C(NC(S1)C(C(=O)O)NC(=O)C2=C(ON=C2C3=C(C=CC=C3Cl)F)CO)C(=O)O)C

InChI

InChI=1S/C19H19ClFN3O7S/c1-19(2)14(18(29)30)23-16(32-19)13(17(27)28)22-15(26)11-9(6-25)31-24-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,16,23,25H,6H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)

InChIKey

QSXNAXPQTZDQFB-UHFFFAOYSA-N

Compound name

2-[carboxy-[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-carbonyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-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]+	488.068876	202.1
[M+Na]+	510.050818	207.7
[M-H]-	486.054324	205.1
[M+NH4]+	505.095423	209.4
[M+K]+	526.024758	204.4
[M+H-H2O]+	470.058860	197.5
[M+HCOO]-	532.059801	204.2
[M+CH3COO]-	546.075451	228.3
[M+Na-2H]-	508.036266	195.5
[M]+	487.06105142	205.3
[M]-	487.06214858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.068876

202.1

[M+Na]+

510.050818

207.7

[M-H]-

486.054324

205.1

[M+NH4]+

505.095423

209.4

[M+K]+

526.024758

204.4

[M+H-H2O]+

470.058860

197.5

[M+HCOO]-

532.059801

204.2

[M+CH3COO]-

546.075451

228.3

[M+Na-2H]-

508.036266

195.5

[M]+

487.06105142

205.3

[M]-

487.06214858

205.3

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

5'-hydroxylmethylflucloxacillin penicilloic acid (5'-hm-flx-pa)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe