PubChemLite - Cephalosporin (C15H21N3O7S)

Structural Information

Molecular Formula

SMILES

C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N

InChI

InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1

InChIKey

JGKXEMYIHDYWCZ-JFUSQASVSA-N

Compound name

(2R)-2-[(R)-[[(6R)-6-amino-6-carboxyhexanoyl]amino]-carboxymethyl]-5-methylidene-2H-1,3-thiazine-4-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]+	388.11730	185.2
[M+Na]+	410.09924	184.8
[M-H]-	386.10274	181.0
[M+NH4]+	405.14384	191.4
[M+K]+	426.07318	182.7
[M+H-H2O]+	370.10728	177.7
[M+HCOO]-	432.10822	191.2
[M+CH3COO]-	446.12387	218.2
[M+Na-2H]-	408.08469	177.9
[M]+	387.10947	182.4
[M]-	387.11057	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.11730

185.2

[M+Na]+

410.09924

184.8

[M-H]-

386.10274

181.0

[M+NH4]+

405.14384

191.4

[M+K]+

426.07318

182.7

[M+H-H2O]+

370.10728

177.7

[M+HCOO]-

432.10822

191.2

[M+CH3COO]-

446.12387

218.2

[M+Na-2H]-

408.08469

177.9

[M]+

387.10947

182.4

[M]-

387.11057

182.4

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

Cephalosporin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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