PubChemLite - Epicillin (C16H21N3O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C

InChI

InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

InChIKey

RPBAFSBGYDKNRG-NJBDSQKTSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]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]+	352.13255	184.4
[M+Na]+	374.11449	184.8
[M+NH4]+	369.15909	186.5
[M+K]+	390.08843	182.5
[M-H]-	350.11799	181.6
[M+Na-2H]-	372.09994	182.8
[M]+	351.12472	182.4
[M]-	351.12582	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.13255

184.4

[M+Na]+

374.11449

184.8

[M+NH4]+

369.15909

186.5

[M+K]+

390.08843

182.5

[M-H]-

350.11799

181.6

[M+Na-2H]-

372.09994

182.8

[M]+

351.12472

182.4

[M]-

351.12582

182.4

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

Epicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe