27255-72-7 (C16H16N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O

InChI

InChI=1S/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-/m1/s1

InChIKey

CIPQGGYPCPIDBB-IUODEOHRSA-N

Compound name

(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-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]+	333.090346	172.8
[M+Na]+	355.072288	176.2
[M-H]-	331.075794	176.4
[M+NH4]+	350.116893	178.6
[M+K]+	371.046228	175.9
[M+H-H2O]+	315.080330	158.5
[M+HCOO]-	377.081271	183.4
[M+CH3COO]-	391.096921	211.8
[M+Na-2H]-	353.057736	171.7
[M]+	332.08252142	181.8
[M]-	332.08361858	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.090346

172.8

[M+Na]+

355.072288

176.2

[M-H]-

331.075794

176.4

[M+NH4]+

350.116893

178.6

[M+K]+

371.046228

175.9

[M+H-H2O]+

315.080330

158.5

[M+HCOO]-

377.081271

183.4

[M+CH3COO]-

391.096921

211.8

[M+Na-2H]-

353.057736

171.7

[M]+

332.08252142

181.8

[M]-

332.08361858

181.8

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

27255-72-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe