PubChemLite - Cefditoren (C19H18N6O5S3)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)/C=C\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O

InChI

InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

InChIKey

KMIPKYQIOVAHOP-YLGJWRNMSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-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]+	507.05736	210.2
[M+Na]+	529.03930	211.3
[M-H]-	505.04280	213.9
[M+NH4]+	524.08390	209.6
[M+K]+	545.01324	208.9
[M+H-H2O]+	489.04734	196.1
[M+HCOO]-	551.04828	212.3
[M+CH3COO]-	565.06393	243.1
[M+Na-2H]-	527.02475	205.7
[M]+	506.04953	220.9
[M]-	506.05063	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.05736

210.2

[M+Na]+

529.03930

211.3

[M-H]-

505.04280

213.9

[M+NH4]+

524.08390

209.6

[M+K]+

545.01324

208.9

[M+H-H2O]+

489.04734

196.1

[M+HCOO]-

551.04828

212.3

[M+CH3COO]-

565.06393

243.1

[M+Na-2H]-

527.02475

205.7

[M]+

506.04953

220.9

[M]-

506.05063

220.9

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

Cefditoren

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe