PubChemLite - Cefbuperazone (C22H29N9O9S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(C(=O)C1=O)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@]2([C@@H]3N(C2=O)C(=C(CS3)CSC4=NN=NN4C)C(=O)O)OC

InChI

InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)/t10-,12+,19+,22-/m0/s1

InChIKey

SMSRCGPDNDCXFR-CYWZMYCQSA-N

Compound name

(6R,7S)-7-[[(2R,3S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-3-hydroxybutanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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]+	628.16023	223.1
[M+Na]+	650.14217	227.1
[M-H]-	626.14567	213.4
[M+NH4]+	645.18677	222.3
[M+K]+	666.11611	213.3
[M+H-H2O]+	610.15021	220.0
[M+HCOO]-	672.15115	224.2
[M+CH3COO]-	686.16680	263.8
[M+Na-2H]-	648.12762	226.6
[M]+	627.15240	240.3
[M]-	627.15350	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.16023

223.1

[M+Na]+

650.14217

227.1

[M-H]-

626.14567

213.4

[M+NH4]+

645.18677

222.3

[M+K]+

666.11611

213.3

[M+H-H2O]+

610.15021

220.0

[M+HCOO]-

672.15115

224.2

[M+CH3COO]-

686.16680

263.8

[M+Na-2H]-

648.12762

226.6

[M]+

627.15240

240.3

[M]-

627.15350

240.3

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

Cefbuperazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe