PubChemLite - Lenampicillin (C21H23N3O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=O)O1)COC(=O)[C@H]2C(S[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](C4=CC=CC=C4)N)(C)C

InChI

InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13-,14-,15+,18-/m1/s1

InChIKey

ZKUKMWMSYCIYRD-ZXFNITATSA-N

Compound name

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-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]+	462.13295	205.7
[M+Na]+	484.11489	208.2
[M-H]-	460.11839	215.5
[M+NH4]+	479.15949	209.1
[M+K]+	500.08883	212.1
[M+H-H2O]+	444.12293	194.2
[M+HCOO]-	506.12387	217.1
[M+CH3COO]-	520.13952	238.1
[M+Na-2H]-	482.10034	201.3
[M]+	461.12512	220.7
[M]-	461.12622	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13295

205.7

[M+Na]+

484.11489

208.2

[M-H]-

460.11839

215.5

[M+NH4]+

479.15949

209.1

[M+K]+

500.08883

212.1

[M+H-H2O]+

444.12293

194.2

[M+HCOO]-

506.12387

217.1

[M+CH3COO]-

520.13952

238.1

[M+Na-2H]-

482.10034

201.3

[M]+

461.12512

220.7

[M]-

461.12622

220.7

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

Lenampicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe