PubChemLite - Cefedrolor (C16H16ClN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=C(C=C3)O)Cl)N)SC1)C(=O)O

InChI

InChI=1S/C16H16ClN3O5S/c1-6-5-26-15-11(14(23)20(15)12(6)16(24)25)19-13(22)10(18)7-2-3-9(21)8(17)4-7/h2-4,10-11,15,21H,5,18H2,1H3,(H,19,22)(H,24,25)/t10-,11-,15-/m1/s1

InChIKey

RULITNAIJFZYLO-UEKVPHQBSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-3-methyl-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]+	398.05721	185.8
[M+Na]+	420.03915	189.0
[M-H]-	396.04265	187.8
[M+NH4]+	415.08375	188.8
[M+K]+	436.01309	188.1
[M+H-H2O]+	380.04719	172.6
[M+HCOO]-	442.04813	189.9
[M+CH3COO]-	456.06378	224.0
[M+Na-2H]-	418.02460	181.6
[M]+	397.04938	195.1
[M]-	397.05048	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.05721

185.8

[M+Na]+

420.03915

189.0

[M-H]-

396.04265

187.8

[M+NH4]+

415.08375

188.8

[M+K]+

436.01309

188.1

[M+H-H2O]+

380.04719

172.6

[M+HCOO]-

442.04813

189.9

[M+CH3COO]-

456.06378

224.0

[M+Na-2H]-

418.02460

181.6

[M]+

397.04938

195.1

[M]-

397.05048

195.1

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

Cefedrolor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe