(6r,7r)-7-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C16H19N3O5S)

Structural Information

Molecular Formula

SMILES

C1C=CCC(=C1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CO)C(=O)O)N

InChI

InChI=1S/C16H19N3O5S/c17-10(8-4-2-1-3-5-8)13(21)18-11-14(22)19-12(16(23)24)9(6-20)7-25-15(11)19/h1-2,5,10-11,15,20H,3-4,6-7,17H2,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

InChIKey

QBOZDIVJJBIPBE-UEKVPHQBSA-N

Compound name

(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-(hydroxymethyl)-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]+	366.111826	182.9
[M+Na]+	388.093768	182.7
[M-H]-	364.097274	183.7
[M+NH4]+	383.138373	185.4
[M+K]+	404.067708	183.2
[M+H-H2O]+	348.101810	167.9
[M+HCOO]-	410.102751	189.7
[M+CH3COO]-	424.118401	218.2
[M+Na-2H]-	386.079216	179.2
[M]+	365.10400142	187.8
[M]-	365.10509858	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.111826

182.9

[M+Na]+

388.093768

182.7

[M-H]-

364.097274

183.7

[M+NH4]+

383.138373

185.4

[M+K]+

404.067708

183.2

[M+H-H2O]+

348.101810

167.9

[M+HCOO]-

410.102751

189.7

[M+CH3COO]-

424.118401

218.2

[M+Na-2H]-

386.079216

179.2

[M]+

365.10400142

187.8

[M]-

365.10509858

187.8

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

(6r,7r)-7-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-(hydroxymethyl)-8-oxo-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