PubChemLite - Brn 5671115 (C23H28N2O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=CC(=C1)C2(CCCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O

InChI

InChI=1S/C23H28N2O5S/c1-3-11-30-16-8-6-7-15(12-16)23(9-4-5-10-23)22(29)24-17-19(26)25-18(21(27)28)14(2)13-31-20(17)25/h6-8,12,17,20H,3-5,9-11,13H2,1-2H3,(H,24,29)(H,27,28)/t17-,20-/m1/s1

InChIKey

JGRCRAPKVTZWLX-YLJYHZDGSA-N

Compound name

(6R,7R)-3-methyl-8-oxo-7-[[1-(3-propoxyphenyl)cyclopentanecarbonyl]amino]-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]+	445.17918	203.4
[M+Na]+	467.16112	204.2
[M-H]-	443.16462	209.1
[M+NH4]+	462.20572	208.0
[M+K]+	483.13506	203.8
[M+H-H2O]+	427.16916	190.0
[M+HCOO]-	489.17010	211.2
[M+CH3COO]-	503.18575	231.4
[M+Na-2H]-	465.14657	198.5
[M]+	444.17135	212.7
[M]-	444.17245	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.17918

203.4

[M+Na]+

467.16112

204.2

[M-H]-

443.16462

209.1

[M+NH4]+

462.20572

208.0

[M+K]+

483.13506

203.8

[M+H-H2O]+

427.16916

190.0

[M+HCOO]-

489.17010

211.2

[M+CH3COO]-

503.18575

231.4

[M+Na-2H]-

465.14657

198.5

[M]+

444.17135

212.7

[M]-

444.17245

212.7

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

Brn 5671115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe