PubChemLite - Adicillin (C14H21N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8-,9+,11-/m1/s1

InChIKey

MIFYHUACUWQUKT-GPUHXXMPSA-N

Compound name

(2S,5R,6R)-6-[[(5R)-5-amino-5-carboxypentanoyl]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]+	360.12238	186.1
[M+Na]+	382.10432	186.0
[M-H]-	358.10782	184.3
[M+NH4]+	377.14892	192.6
[M+K]+	398.07826	187.9
[M+H-H2O]+	342.11236	174.8
[M+HCOO]-	404.11330	193.0
[M+CH3COO]-	418.12895	217.6
[M+Na-2H]-	380.08977	180.0
[M]+	359.11455	194.9
[M]-	359.11565	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

360.12238

186.1

[M+Na]+

382.10432

186.0

[M-H]-

358.10782

184.3

[M+NH4]+

377.14892

192.6

[M+K]+

398.07826

187.9

[M+H-H2O]+

342.11236

174.8

[M+HCOO]-

404.11330

193.0

[M+CH3COO]-

418.12895

217.6

[M+Na-2H]-

380.08977

180.0

[M]+

359.11455

194.9

[M]-

359.11565

194.9

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

Adicillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe