Brn 5661139 (C20H22N2O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1C2(CC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O

InChI

InChI=1S/C20H22N2O5S/c1-3-27-13-7-5-4-6-12(13)20(8-9-20)19(26)21-14-16(23)22-15(18(24)25)11(2)10-28-17(14)22/h4-7,14,17H,3,8-10H2,1-2H3,(H,21,26)(H,24,25)/t14-,17-/m1/s1

InChIKey

JATJHCRHTYNDON-RHSMWYFYSA-N

Compound name

(6R,7R)-7-[[1-(2-ethoxyphenyl)cyclopropanecarbonyl]amino]-3-methyl-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]+	403.132216	188.5
[M+Na]+	425.114158	192.8
[M-H]-	401.117664	195.0
[M+NH4]+	420.158763	189.2
[M+K]+	441.088098	191.9
[M+H-H2O]+	385.122200	175.6
[M+HCOO]-	447.123141	198.0
[M+CH3COO]-	461.138791	226.2
[M+Na-2H]-	423.099606	187.2
[M]+	402.12439142	201.8
[M]-	402.12548858	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.132216

188.5

[M+Na]+

425.114158

192.8

[M-H]-

401.117664

195.0

[M+NH4]+

420.158763

189.2

[M+K]+

441.088098

191.9

[M+H-H2O]+

385.122200

175.6

[M+HCOO]-

447.123141

198.0

[M+CH3COO]-

461.138791

226.2

[M+Na-2H]-

423.099606

187.2

[M]+

402.12439142

201.8

[M]-

402.12548858

201.8

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

Brn 5661139

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe