PubChemLite - Brn 5668461 (C22H26N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=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/C22H26N2O5S/c1-3-4-11-29-15-8-6-5-7-14(15)22(9-10-22)21(28)23-16-18(25)24-17(20(26)27)13(2)12-30-19(16)24/h5-8,16,19H,3-4,9-12H2,1-2H3,(H,23,28)(H,26,27)/t16-,19-/m1/s1

InChIKey

MVWINCOOTLWBDJ-VQIMIIECSA-N

Compound name

(6R,7R)-7-[[1-(2-butoxyphenyl)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]+	431.16353	196.3
[M+Na]+	453.14547	199.7
[M-H]-	429.14897	202.3
[M+NH4]+	448.19007	195.8
[M+K]+	469.11941	198.4
[M+H-H2O]+	413.15351	183.1
[M+HCOO]-	475.15445	205.2
[M+CH3COO]-	489.17010	231.6
[M+Na-2H]-	451.13092	194.1
[M]+	430.15570	210.1
[M]-	430.15680	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.16353

196.3

[M+Na]+

453.14547

199.7

[M-H]-

429.14897

202.3

[M+NH4]+

448.19007

195.8

[M+K]+

469.11941

198.4

[M+H-H2O]+

413.15351

183.1

[M+HCOO]-

475.15445

205.2

[M+CH3COO]-

489.17010

231.6

[M+Na-2H]-

451.13092

194.1

[M]+

430.15570

210.1

[M]-

430.15680

210.1

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

Brn 5668461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe