PubChemLite - Chembl1206834 (C14H18N2O9S2)

Structural Information

Molecular Formula

SMILES

CC(=O)N/C=C/S(=O)C1=C(N2[C@H](C1)[C@@H](C2=O)C(C)(C)OS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C14H18N2O9S2/c1-7(17)15-4-5-26(21)9-6-8-10(14(2,3)25-27(22,23)24)12(18)16(8)11(9)13(19)20/h4-5,8,10H,6H2,1-3H3,(H,15,17)(H,19,20)(H,22,23,24)/b5-4+/t8-,10+,26?/m1/s1

InChIKey

GOODEIVATWULQD-RTURPLSVSA-N

Compound name

(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfinyl-7-oxo-6-(2-sulfooxypropan-2-yl)-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]+	423.05266	190.9
[M+Na]+	445.03460	190.2
[M-H]-	421.03810	188.7
[M+NH4]+	440.07920	192.9
[M+K]+	461.00854	191.5
[M+H-H2O]+	405.04264	179.0
[M+HCOO]-	467.04358	192.4
[M+CH3COO]-	481.05923	220.6
[M+Na-2H]-	443.02005	189.1
[M]+	422.04483	204.1
[M]-	422.04593	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.05266

190.9

[M+Na]+

445.03460

190.2

[M-H]-

421.03810

188.7

[M+NH4]+

440.07920

192.9

[M+K]+

461.00854

191.5

[M+H-H2O]+

405.04264

179.0

[M+HCOO]-

467.04358

192.4

[M+CH3COO]-

481.05923

220.6

[M+Na-2H]-

443.02005

189.1

[M]+

422.04483

204.1

[M]-

422.04593

204.1

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

Chembl1206834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe