PubChemLite - Faropenem daloxate (C17H19NO8S)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=O)O1)COC(=O)C2=C(S[C@H]3N2C(=O)[C@@H]3[C@@H](C)O)[C@H]4CCCO4

InChI

InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3/t7-,9-,11+,15-/m1/s1

InChIKey

JQBKWZPHJOEQAO-DVPVEWDBSA-N

Compound name

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

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]+	398.09041	186.4
[M+Na]+	420.07235	188.9
[M+NH4]+	415.11695	186.6
[M+K]+	436.04629	193.9
[M-H]-	396.07585	187.1
[M+Na-2H]-	418.05780	181.5
[M]+	397.08258	185.7
[M]-	397.08368	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.09041

186.4

[M+Na]+

420.07235

188.9

[M+NH4]+

415.11695

186.6

[M+K]+

436.04629

193.9

[M-H]-

396.07585

187.1

[M+Na-2H]-

418.05780

181.5

[M]+

397.08258

185.7

[M]-

397.08368

185.7

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

Faropenem daloxate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe