PubChemLite - Cyclacillin (C15H23N3O4S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C

InChI

InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1

InChIKey

HGBLNBBNRORJKI-WCABBAIRSA-N

Compound name

(2S,5R,6R)-6-[(1-aminocyclohexanecarbonyl)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]+	342.14821	178.8
[M+Na]+	364.13015	180.0
[M-H]-	340.13365	181.1
[M+NH4]+	359.17475	189.1
[M+K]+	380.10409	180.7
[M+H-H2O]+	324.13819	168.4
[M+HCOO]-	386.13913	186.2
[M+CH3COO]-	400.15478	213.8
[M+Na-2H]-	362.11560	176.0
[M]+	341.14038	183.6
[M]-	341.14148	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.14821

178.8

[M+Na]+

364.13015

180.0

[M-H]-

340.13365

181.1

[M+NH4]+

359.17475

189.1

[M+K]+

380.10409

180.7

[M+H-H2O]+

324.13819

168.4

[M+HCOO]-

386.13913

186.2

[M+CH3COO]-

400.15478

213.8

[M+Na-2H]-

362.11560

176.0

[M]+

341.14038

183.6

[M]-

341.14148

183.6

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

Cyclacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe