PubChemLite - Brn 5666443 (C21H24N2O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=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/C21H24N2O5S/c1-3-10-28-14-7-5-4-6-13(14)21(8-9-21)20(27)22-15-17(24)23-16(19(25)26)12(2)11-29-18(15)23/h4-7,15,18H,3,8-11H2,1-2H3,(H,22,27)(H,25,26)/t15-,18-/m1/s1

InChIKey

GRMHDGWVOOGNEH-CRAIPNDOSA-N

Compound name

(6R,7R)-3-methyl-8-oxo-7-[[1-(2-propoxyphenyl)cyclopropanecarbonyl]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]+	417.14788	192.4
[M+Na]+	439.12982	196.3
[M-H]-	415.13332	198.6
[M+NH4]+	434.17442	192.5
[M+K]+	455.10376	195.2
[M+H-H2O]+	399.13786	179.4
[M+HCOO]-	461.13880	201.6
[M+CH3COO]-	475.15445	228.9
[M+Na-2H]-	437.11527	190.7
[M]+	416.14005	206.0
[M]-	416.14115	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.14788

192.4

[M+Na]+

439.12982

196.3

[M-H]-

415.13332

198.6

[M+NH4]+

434.17442

192.5

[M+K]+

455.10376

195.2

[M+H-H2O]+

399.13786

179.4

[M+HCOO]-

461.13880

201.6

[M+CH3COO]-

475.15445

228.9

[M+Na-2H]-

437.11527

190.7

[M]+

416.14005

206.0

[M]-

416.14115

206.0

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

Brn 5666443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe