PubChemLite - (7r)-3-[[hydroxy-(4-methoxybenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C24H23N3O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)N(CC2=C(N3C([C@@H](C3=O)NC(=O)CC4=CC=CC=C4)SC2)C(=O)O)O

InChI

InChI=1S/C24H23N3O7S/c1-34-17-9-7-15(8-10-17)21(29)26(33)12-16-13-35-23-19(22(30)27(23)20(16)24(31)32)25-18(28)11-14-5-3-2-4-6-14/h2-10,19,23,33H,11-13H2,1H3,(H,25,28)(H,31,32)/t19-,23?/m1/s1

InChIKey

VFGNEEAGZRASPL-HWYAHNCWSA-N

Compound name

(7R)-3-[[hydroxy-(4-methoxybenzoyl)amino]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]+	498.13295	214.4
[M+Na]+	520.11489	212.9
[M-H]-	496.11839	219.5
[M+NH4]+	515.15949	211.6
[M+K]+	536.08883	214.8
[M+H-H2O]+	480.12293	196.7
[M+HCOO]-	542.12387	222.7
[M+CH3COO]-	556.13952	244.8
[M+Na-2H]-	518.10034	210.9
[M]+	497.12512	224.8
[M]-	497.12622	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.13295

214.4

[M+Na]+

520.11489

212.9

[M-H]-

496.11839

219.5

[M+NH4]+

515.15949

211.6

[M+K]+

536.08883

214.8

[M+H-H2O]+

480.12293

196.7

[M+HCOO]-

542.12387

222.7

[M+CH3COO]-

556.13952

244.8

[M+Na-2H]-

518.10034

210.9

[M]+

497.12512

224.8

[M]-

497.12622

224.8

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

(7r)-3-[[hydroxy-(4-methoxybenzoyl)amino]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe