(6r)-7-hydroxy-8-oxo-3-[(e)-[2-oxo-1-[(3r)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C16H19N3O5S)

Structural Information

Molecular Formula

SMILES

C1CNC[C@@H]1N2CC/C(=C\C3=C(N4[C@@H](C(C4=O)O)SC3)C(=O)O)/C2=O

InChI

InChI=1S/C16H19N3O5S/c20-12-14(22)19-11(16(23)24)9(7-25-15(12)19)5-8-2-4-18(13(8)21)10-1-3-17-6-10/h5,10,12,15,17,20H,1-4,6-7H2,(H,23,24)/b8-5+/t10-,12?,15-/m1/s1

InChIKey

BRCDKYHRDBRXTH-PLRMHLMRSA-N

Compound name

(6R)-7-hydroxy-8-oxo-3-[(E)-[2-oxo-1-[(3R)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-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]+	366.111826	181.1
[M+Na]+	388.093768	183.6
[M-H]-	364.097274	183.0
[M+NH4]+	383.138373	185.6
[M+K]+	404.067708	182.1
[M+H-H2O]+	348.101810	169.5
[M+HCOO]-	410.102751	184.4
[M+CH3COO]-	424.118401	208.9
[M+Na-2H]-	386.079216	172.3
[M]+	365.10400142	184.7
[M]-	365.10509858	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.111826

181.1

[M+Na]+

388.093768

183.6

[M-H]-

364.097274

183.0

[M+NH4]+

383.138373

185.6

[M+K]+

404.067708

182.1

[M+H-H2O]+

348.101810

169.5

[M+HCOO]-

410.102751

184.4

[M+CH3COO]-

424.118401

208.9

[M+Na-2H]-

386.079216

172.3

[M]+

365.10400142

184.7

[M]-

365.10509858

184.7

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

(6r)-7-hydroxy-8-oxo-3-[(e)-[2-oxo-1-[(3r)-pyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe