PubChemLite - Cefmenoxime (C16H17N9O5S3)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O

InChI

InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1

InChIKey

HJJDBAOLQAWBMH-YCRCPZNHSA-N

Compound name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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]+	512.05876	203.6
[M+Na]+	534.04070	206.1
[M-H]-	510.04420	204.9
[M+NH4]+	529.08530	199.7
[M+K]+	550.01464	204.2
[M+H-H2O]+	494.04874	190.0
[M+HCOO]-	556.04968	203.8
[M+CH3COO]-	570.06533	243.9
[M+Na-2H]-	532.02615	200.3
[M]+	511.05093	215.1
[M]-	511.05203	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.05876

203.6

[M+Na]+

534.04070

206.1

[M-H]-

510.04420

204.9

[M+NH4]+

529.08530

199.7

[M+K]+

550.01464

204.2

[M+H-H2O]+

494.04874

190.0

[M+HCOO]-

556.04968

203.8

[M+CH3COO]-

570.06533

243.9

[M+Na-2H]-

532.02615

200.3

[M]+

511.05093

215.1

[M]-

511.05203

215.1

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

Cefmenoxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe