PubChemLite - Cephalosporin c (C16H21N3O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O

InChI

InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1

InChIKey

HOKIDJSKDBPKTQ-GLXFQSAKSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	416.11223	196.1
[M+Na]+	438.09417	193.6
[M-H]-	414.09767	193.2
[M+NH4]+	433.13877	196.0
[M+K]+	454.06811	196.7
[M+H-H2O]+	398.10221	181.1
[M+HCOO]-	460.10315	201.2
[M+CH3COO]-	474.11880	228.4
[M+Na-2H]-	436.07962	189.0
[M]+	415.10440	205.5
[M]-	415.10550	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.11223

196.1

[M+Na]+

438.09417

193.6

[M-H]-

414.09767

193.2

[M+NH4]+

433.13877

196.0

[M+K]+

454.06811

196.7

[M+H-H2O]+

398.10221

181.1

[M+HCOO]-

460.10315

201.2

[M+CH3COO]-

474.11880

228.4

[M+Na-2H]-

436.07962

189.0

[M]+

415.10440

205.5

[M]-

415.10550

205.5

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

Cephalosporin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe