Schembl5623637 (C24H24N2O6S)

Structural Information

Molecular Formula

SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)C(=O)O)C

InChI

InChI=1S/C24H24N2O6S/c1-24(2)18(22(29)30)26-20(28)17(21(26)33-24)25-19(27)16(15-11-7-4-8-12-15)23(31)32-13-14-9-5-3-6-10-14/h3-12,16-18,21H,13H2,1-2H3,(H,25,27)(H,29,30)

InChIKey

XISLDFJJHQQSDZ-UHFFFAOYSA-N

Compound name

3,3-dimethyl-7-oxo-6-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-4-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]+	469.142776	211.5
[M+Na]+	491.124718	211.9
[M-H]-	467.128224	217.5
[M+NH4]+	486.169323	214.5
[M+K]+	507.098658	212.6
[M+H-H2O]+	451.132760	197.6
[M+HCOO]-	513.133701	219.8
[M+CH3COO]-	527.149351	234.9
[M+Na-2H]-	489.110166	206.5
[M]+	468.13495142	222.7
[M]-	468.13604858	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.142776

211.5

[M+Na]+

491.124718

211.9

[M-H]-

467.128224

217.5

[M+NH4]+

486.169323

214.5

[M+K]+

507.098658

212.6

[M+H-H2O]+

451.132760

197.6

[M+HCOO]-

513.133701

219.8

[M+CH3COO]-

527.149351

234.9

[M+Na-2H]-

489.110166

206.5

[M]+

468.13495142

222.7

[M]-

468.13604858

222.7

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

Schembl5623637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe