PubChemLite - Sch 34343 (C11H14N2O6S2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)SCCOC(=O)N)C(=O)O)O

InChI

InChI=1S/C11H14N2O6S2/c1-4(14)5-7(15)13-6(9(16)17)10(21-8(5)13)20-3-2-19-11(12)18/h4-5,8,14H,2-3H2,1H3,(H2,12,18)(H,16,17)/t4-,5+,8-/m1/s1

InChIKey

LVCPLOQIOKEULU-GLDDHUGJSA-N

Compound name

(5R,6S)-3-(2-carbamoyloxyethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-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]+	335.03661	169.7
[M+Na]+	357.01855	171.0
[M-H]-	333.02205	167.8
[M+NH4]+	352.06315	175.8
[M+K]+	372.99249	171.5
[M+H-H2O]+	317.02659	157.2
[M+HCOO]-	379.02753	173.4
[M+CH3COO]-	393.04318	207.6
[M+Na-2H]-	355.00400	164.0
[M]+	334.02878	181.1
[M]-	334.02988	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.03661

169.7

[M+Na]+

357.01855

171.0

[M-H]-

333.02205

167.8

[M+NH4]+

352.06315

175.8

[M+K]+

372.99249

171.5

[M+H-H2O]+

317.02659

157.2

[M+HCOO]-

379.02753

173.4

[M+CH3COO]-

393.04318

207.6

[M+Na-2H]-

355.00400

164.0

[M]+

334.02878

181.1

[M]-

334.02988

181.1

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

Sch 34343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe