PubChemLite - Flomoxef (C15H18F2N6O7S2)

Structural Information

Molecular Formula

SMILES

CO[C@@]1([C@@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F

InChI

InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)/t12-,15+/m1/s1

InChIKey

UHRBTBZOWWGKMK-DOMZBBRYSA-N

Compound name

(6R,7R)-7-[[2-(difluoromethylsulfanyl)acetyl]amino]-3-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-oxa-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]+	497.07192	198.2
[M+Na]+	519.05386	199.7
[M-H]-	495.05736	193.0
[M+NH4]+	514.09846	193.8
[M+K]+	535.02780	200.5
[M+H-H2O]+	479.06190	183.6
[M+HCOO]-	541.06284	195.1
[M+CH3COO]-	555.07849	234.6
[M+Na-2H]-	517.03931	194.8
[M]+	496.06409	210.8
[M]-	496.06519	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.07192

198.2

[M+Na]+

519.05386

199.7

[M-H]-

495.05736

193.0

[M+NH4]+

514.09846

193.8

[M+K]+

535.02780

200.5

[M+H-H2O]+

479.06190

183.6

[M+HCOO]-

541.06284

195.1

[M+CH3COO]-

555.07849

234.6

[M+Na-2H]-

517.03931

194.8

[M]+

496.06409

210.8

[M]-

496.06519

210.8

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

Flomoxef

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe