PubChemLite - Deacetoxycephalosporin c (C14H19N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O

InChI

InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1

InChIKey

NNQIJOYQWYKBOW-JWKOBGCHSA-N

Compound name

(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]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]+	358.10674	183.8
[M+Na]+	380.08868	183.2
[M-H]-	356.09218	181.5
[M+NH4]+	375.13328	186.6
[M+K]+	396.06262	185.0
[M+H-H2O]+	340.09672	169.5
[M+HCOO]-	402.09766	190.1
[M+CH3COO]-	416.11331	218.4
[M+Na-2H]-	378.07413	177.9
[M]+	357.09891	191.4
[M]-	357.10001	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.10674

183.8

[M+Na]+

380.08868

183.2

[M-H]-

356.09218

181.5

[M+NH4]+

375.13328

186.6

[M+K]+

396.06262

185.0

[M+H-H2O]+

340.09672

169.5

[M+HCOO]-

402.09766

190.1

[M+CH3COO]-

416.11331

218.4

[M+Na-2H]-

378.07413

177.9

[M]+

357.09891

191.4

[M]-

357.10001

191.4

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

Deacetoxycephalosporin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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