PubChemLite - Cefoperazone (C25H27N9O8S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O

InChI

InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1

InChIKey

GCFBRXLSHGKWDP-XCGNWRKASA-N

Compound name

(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-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]+	646.14968	239.0
[M+Na]+	668.13162	236.3
[M-H]-	644.13512	238.6
[M+NH4]+	663.17622	224.8
[M+K]+	684.10556	235.5
[M+H-H2O]+	628.13966	223.6
[M+HCOO]-	690.14060	232.3
[M+CH3COO]-	704.15625	267.3
[M+Na-2H]-	666.11707	238.1
[M]+	645.14185	247.3
[M]-	645.14295	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.14968

239.0

[M+Na]+

668.13162

236.3

[M-H]-

644.13512

238.6

[M+NH4]+

663.17622

224.8

[M+K]+

684.10556

235.5

[M+H-H2O]+

628.13966

223.6

[M+HCOO]-

690.14060

232.3

[M+CH3COO]-

704.15625

267.3

[M+Na-2H]-

666.11707

238.1

[M]+

645.14185

247.3

[M]-

645.14295

247.3

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

Cefoperazone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe