Cefaparole (C19H19N5O5S3)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)SC2)C(=O)O

InChI

InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)/t12-,13-,17-/m1/s1

InChIKey

SBUCDZYLTRYMFG-PBFPGSCMSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-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]+	494.062116	200.9
[M+Na]+	516.044058	200.7
[M-H]-	492.047564	200.8
[M+NH4]+	511.088663	197.8
[M+K]+	532.017998	197.4
[M+H-H2O]+	476.052100	186.4
[M+HCOO]-	538.053041	197.2
[M+CH3COO]-	552.068691	237.6
[M+Na-2H]-	514.029506	197.2
[M]+	493.05429142	208.4
[M]-	493.05538858	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.062116

200.9

[M+Na]+

516.044058

200.7

[M-H]-

492.047564

200.8

[M+NH4]+

511.088663

197.8

[M+K]+

532.017998

197.4

[M+H-H2O]+

476.052100

186.4

[M+HCOO]-

538.053041

197.2

[M+CH3COO]-

552.068691

237.6

[M+Na-2H]-

514.029506

197.2

[M]+

493.05429142

208.4

[M]-

493.05538858

208.4

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

Cefaparole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe