PubChemLite - N-[(2s,4s,6r)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylac etamide (C16H18N2O5S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H]([S@]1=O)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C

InChI

InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-,24-/m1/s1

InChIKey

FCZNNHHXCFARDY-RRJWCGLDSA-N

Compound name

(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-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]+	351.10091	178.0
[M+Na]+	373.08285	182.6
[M-H]-	349.08635	182.4
[M+NH4]+	368.12745	187.0
[M+K]+	389.05679	182.6
[M+H-H2O]+	333.09089	166.6
[M+HCOO]-	395.09183	189.5
[M+CH3COO]-	409.10748	213.9
[M+Na-2H]-	371.06830	175.6
[M]+	350.09308	189.5
[M]-	350.09418	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.10091

178.0

[M+Na]+

373.08285

182.6

[M-H]-

349.08635

182.4

[M+NH4]+

368.12745

187.0

[M+K]+

389.05679

182.6

[M+H-H2O]+

333.09089

166.6

[M+HCOO]-

395.09183

189.5

[M+CH3COO]-

409.10748

213.9

[M+Na-2H]-

371.06830

175.6

[M]+

350.09308

189.5

[M]-

350.09418

189.5

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

N-[(2s,4s,6r)-2-(dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenylac etamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe