PubChemLite - Cephalothin group (C16H18N2O6S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)CC2=CC=CS2)C(=O)O

InChI

InChI=1S/C16H18N2O6S2/c1-24-13(21)5-9-8-26-15(18-14(9)16(22)23)11(7-19)17-12(20)6-10-3-2-4-25-10/h2-4,7,11,15,18H,5-6,8H2,1H3,(H,17,20)(H,22,23)/t11-,15-/m1/s1

InChIKey

UUWFGEKEQSCSMB-IAQYHMDHSA-N

Compound name

(2R)-5-(2-methoxy-2-oxoethyl)-2-[(1R)-2-oxo-1-[(2-thiophen-2-ylacetyl)amino]ethyl]-3,6-dihydro-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]+	399.06792	188.9
[M+Na]+	421.04986	191.1
[M-H]-	397.05336	190.0
[M+NH4]+	416.09446	198.3
[M+K]+	437.02380	186.7
[M+H-H2O]+	381.05790	182.0
[M+HCOO]-	443.05884	194.3
[M+CH3COO]-	457.07449	213.5
[M+Na-2H]-	419.03531	183.6
[M]+	398.06009	190.0
[M]-	398.06119	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.06792

188.9

[M+Na]+

421.04986

191.1

[M-H]-

397.05336

190.0

[M+NH4]+

416.09446

198.3

[M+K]+

437.02380

186.7

[M+H-H2O]+

381.05790

182.0

[M+HCOO]-

443.05884

194.3

[M+CH3COO]-

457.07449

213.5

[M+Na-2H]-

419.03531

183.6

[M]+

398.06009

190.0

[M]-

398.06119

190.0

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

Cephalothin group

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe