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]+	352.132546	183.5
[M+Na]+	374.114488	184.8
[M-H]-	350.117994	186.4
[M+NH4]+	369.159093	191.4
[M+K]+	390.088428	185.5
[M+H-H2O]+	334.122530	171.3
[M+HCOO]-	396.123471	192.3
[M+CH3COO]-	410.139121	217.1
[M+Na-2H]-	372.099936	179.0
[M]+	351.12472142	190.1
[M]-	351.12581858	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.132546

183.5

[M+Na]+

374.114488

184.8

[M-H]-

350.117994

186.4

[M+NH4]+

369.159093

191.4

[M+K]+

390.088428

185.5

[M+H-H2O]+

334.122530

171.3

[M+HCOO]-

396.123471

192.3

[M+CH3COO]-

410.139121

217.1

[M+Na-2H]-

372.099936

179.0

[M]+

351.12472142

190.1

[M]-

351.12581858

190.1

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