Sarmoxicillin (C21H27N3O6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=C(C=C4)O)C(=O)OCOC)C

InChI

InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3/t13-,14-,15+,18-/m1/s1

InChIKey

XMNFWSAYWSUJMH-ZXFNITATSA-N

Compound name

methoxymethyl (2S,5R,6R)-6-[(4R)-4-(4-hydroxyphenyl)-2,2-dimethyl-5-oxoimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	450.169326	201.5
[M+Na]+	472.151268	206.6
[M-H]-	448.154774	205.6
[M+NH4]+	467.195873	207.9
[M+K]+	488.125208	206.0
[M+H-H2O]+	432.159310	191.9
[M+HCOO]-	494.160251	207.1
[M+CH3COO]-	508.175901	228.5
[M+Na-2H]-	470.136716	195.2
[M]+	449.16150142	214.8
[M]-	449.16259858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.169326

201.5

[M+Na]+

472.151268

206.6

[M-H]-

448.154774

205.6

[M+NH4]+

467.195873

207.9

[M+K]+

488.125208

206.0

[M+H-H2O]+

432.159310

191.9

[M+HCOO]-

494.160251

207.1

[M+CH3COO]-

508.175901

228.5

[M+Na-2H]-

470.136716

195.2

[M]+

449.16150142

214.8

[M]-

449.16259858

214.8

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

Sarmoxicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe