PubChemLite - (7r)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-) (C16H18N2O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1

InChIKey

UKRMDFPJXIVYCZ-BXUZGUMPSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[(5-carboxy-5-oxopentanoyl)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]+	415.08058	190.7
[M+Na]+	437.06252	189.2
[M-H]-	413.06602	188.5
[M+NH4]+	432.10712	191.1
[M+K]+	453.03646	192.4
[M+H-H2O]+	397.07056	176.5
[M+HCOO]-	459.07150	195.9
[M+CH3COO]-	473.08715	224.9
[M+Na-2H]-	435.04797	184.6
[M]+	414.07275	202.7
[M]-	414.07385	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.08058

190.7

[M+Na]+

437.06252

189.2

[M-H]-

413.06602

188.5

[M+NH4]+

432.10712

191.1

[M+K]+

453.03646

192.4

[M+H-H2O]+

397.07056

176.5

[M+HCOO]-

459.07150

195.9

[M+CH3COO]-

473.08715

224.9

[M+Na-2H]-

435.04797

184.6

[M]+

414.07275

202.7

[M]-

414.07385

202.7

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

(7r)-7-(5-carboxy-5-oxopentanamido)cephalosporanate(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe