PubChemLite - 104146-10-3 (C24H23ClN2O5S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)CC4=CC=CC=C4)CCl

InChI

InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)/t20-,23-/m1/s1

InChIKey

KFCMZNUGNLCSJQ-NFBKMPQASA-N

Compound name

(4-methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

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]+	487.10890	205.5
[M+Na]+	509.09084	213.5
[M+NH4]+	504.13544	207.6
[M+K]+	525.06478	206.6
[M-H]-	485.09434	207.1
[M+Na-2H]-	507.07629	208.8
[M]+	486.10107	206.5
[M]-	486.10217	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.10890

205.5

[M+Na]+

509.09084

213.5

[M+NH4]+

504.13544

207.6

[M+K]+

525.06478

206.6

[M-H]-

485.09434

207.1

[M+Na-2H]-

507.07629

208.8

[M]+

486.10107

206.5

[M]-

486.10217

206.5

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

104146-10-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe