(4r,5s,6s)-6-acetyl-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (C17H23N3O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)C(=O)C

InChI

InChI=1S/C17H23N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7,9-12,18H,5-6H2,1-4H3,(H,24,25)/t7-,9+,10+,11-,12-/m1/s1

InChIKey

GOLNYOKRYONHNY-NBIDRCSRSA-N

Compound name

(4R,5S,6S)-6-acetyl-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-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]+	382.143106	191.8
[M+Na]+	404.125048	193.5
[M-H]-	380.128554	194.9
[M+NH4]+	399.169653	198.0
[M+K]+	420.098988	195.0
[M+H-H2O]+	364.133090	180.3
[M+HCOO]-	426.134031	198.9
[M+CH3COO]-	440.149681	223.3
[M+Na-2H]-	402.110496	181.4
[M]+	381.13528142	202.1
[M]-	381.13637858	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.143106

191.8

[M+Na]+

404.125048

193.5

[M-H]-

380.128554

194.9

[M+NH4]+

399.169653

198.0

[M+K]+

420.098988

195.0

[M+H-H2O]+

364.133090

180.3

[M+HCOO]-

426.134031

198.9

[M+CH3COO]-

440.149681

223.3

[M+Na-2H]-

402.110496

181.4

[M]+

381.13528142

202.1

[M]-

381.13637858

202.1

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

(4r,5s,6s)-6-acetyl-3-[(3s,5s)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe