PubChemLite - Schembl1267789 (C14H18N2O6S)

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)O)C(=O)O

InChI

InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/b5-4+/t8-,10+,23?/m1/s1

InChIKey

FWWJFXYMDLTDNO-QELQWMBQSA-N

Compound name

(5R,6R)-3-[(E)-2-acetamidoethenyl]sulfinyl-6-(2-hydroxypropan-2-yl)-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]+	343.09584	179.9
[M+Na]+	365.07778	182.2
[M-H]-	341.08128	179.5
[M+NH4]+	360.12238	186.3
[M+K]+	381.05172	183.1
[M+H-H2O]+	325.08582	168.5
[M+HCOO]-	387.08676	188.0
[M+CH3COO]-	401.10241	210.8
[M+Na-2H]-	363.06323	175.6
[M]+	342.08801	190.8
[M]-	342.08911	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.09584

179.9

[M+Na]+

365.07778

182.2

[M-H]-

341.08128

179.5

[M+NH4]+

360.12238

186.3

[M+K]+

381.05172

183.1

[M+H-H2O]+

325.08582

168.5

[M+HCOO]-

387.08676

188.0

[M+CH3COO]-

401.10241

210.8

[M+Na-2H]-

363.06323

175.6

[M]+

342.08801

190.8

[M]-

342.08911

190.8

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

Schembl1267789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe