PubChemLite - Cefminox (C16H21N7O7S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1

InChIKey

JSDXOWVAHXDYCU-VXSYNFHWSA-N

Compound name

(6R,7S)-7-[[2-[(2S)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-7-methoxy-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]+	520.07375	202.2
[M+Na]+	542.05569	199.8
[M-H]-	518.05919	196.2
[M+NH4]+	537.10029	196.9
[M+K]+	558.02963	198.9
[M+H-H2O]+	502.06373	189.4
[M+HCOO]-	564.06467	195.0
[M+CH3COO]-	578.08032	240.8
[M+Na-2H]-	540.04114	200.0
[M]+	519.06592	212.4
[M]-	519.06702	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.07375

202.2

[M+Na]+

542.05569

199.8

[M-H]-

518.05919

196.2

[M+NH4]+

537.10029

196.9

[M+K]+

558.02963

198.9

[M+H-H2O]+

502.06373

189.4

[M+HCOO]-

564.06467

195.0

[M+CH3COO]-

578.08032

240.8

[M+Na-2H]-

540.04114

200.0

[M]+

519.06592

212.4

[M]-

519.06702

212.4

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

Cefminox

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe