PubChemLite - Cefotiam (C18H23N9O4S3)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O

InChI

InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)/t12-,15-/m1/s1

InChIKey

QYQDKDWGWDOFFU-IUODEOHRSA-N

Compound name

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-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]+	526.11078	208.6
[M+Na]+	548.09272	209.8
[M+NH4]+	543.13732	207.1
[M+K]+	564.06666	208.6
[M-H]-	524.09622	206.6
[M+Na-2H]-	546.07817	207.0
[M]+	525.10295	207.6
[M]-	525.10405	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.11078

208.6

[M+Na]+

548.09272

209.8

[M+NH4]+

543.13732

207.1

[M+K]+

564.06666

208.6

[M-H]-

524.09622

206.6

[M+Na-2H]-

546.07817

207.0

[M]+

525.10295

207.6

[M]-

525.10405

207.6

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

Cefotiam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe