Amantocillin (C19H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C34CC5CC(C3)CC(C5)(C4)N)C(=O)O)C

InChI

InChI=1S/C19H27N3O4S/c1-17(2)12(15(24)25)22-13(23)11(14(22)27-17)21-16(26)18-4-9-3-10(5-18)7-19(20,6-9)8-18/h9-12,14H,3-8,20H2,1-2H3,(H,21,26)(H,24,25)/t9?,10?,11-,12+,14-,18?,19?/m1/s1

InChIKey

AZGNYRUNQKZSJQ-LMYIQIHKSA-N

Compound name

(2S,5R,6R)-6-[(3-aminoadamantane-1-carbonyl)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]+	394.179516	201.7
[M+Na]+	416.161458	200.3
[M-H]-	392.164964	195.5
[M+NH4]+	411.206063	216.4
[M+K]+	432.135398	200.6
[M+H-H2O]+	376.169500	191.5
[M+HCOO]-	438.170441	195.6
[M+CH3COO]-	452.186091	204.3
[M+Na-2H]-	414.146906	205.4
[M]+	393.17169142	211.0
[M]-	393.17278858	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.179516

201.7

[M+Na]+

416.161458

200.3

[M-H]-

392.164964

195.5

[M+NH4]+

411.206063

216.4

[M+K]+

432.135398

200.6

[M+H-H2O]+

376.169500

191.5

[M+HCOO]-

438.170441

195.6

[M+CH3COO]-

452.186091

204.3

[M+Na-2H]-

414.146906

205.4

[M]+

393.17169142

211.0

[M]-

393.17278858

211.0

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

Amantocillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe