PubChemLite - Ohbpso (C15H17NO6S)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](N2[C@H](S1(=O)=O)C(C2=O)C(C3=CC=CC=C3)O)C(=O)O)C

InChI

InChI=1S/C15H17NO6S/c1-15(2)11(14(19)20)16-12(18)9(13(16)23(15,21)22)10(17)8-6-4-3-5-7-8/h3-7,9-11,13,17H,1-2H3,(H,19,20)/t9?,10?,11-,13+/m0/s1

InChIKey

YJZNAALQLKUXNT-TWHWIZHFSA-N

Compound name

(2S,5R)-6-[hydroxy(phenyl)methyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-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]+	340.08495	172.1
[M+Na]+	362.06689	178.4
[M-H]-	338.07039	175.7
[M+NH4]+	357.11149	183.3
[M+K]+	378.04083	178.4
[M+H-H2O]+	322.07493	163.1
[M+HCOO]-	384.07587	181.7
[M+CH3COO]-	398.09152	206.4
[M+Na-2H]-	360.05234	171.2
[M]+	339.07712	184.4
[M]-	339.07822	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.08495

172.1

[M+Na]+

362.06689

178.4

[M-H]-

338.07039

175.7

[M+NH4]+

357.11149

183.3

[M+K]+

378.04083

178.4

[M+H-H2O]+

322.07493

163.1

[M+HCOO]-

384.07587

181.7

[M+CH3COO]-

398.09152

206.4

[M+Na-2H]-

360.05234

171.2

[M]+

339.07712

184.4

[M]-

339.07822

184.4

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

Ohbpso

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe