PubChemLite - Brn 5672311 (C24H30N2O5S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2(CCCC2)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)C)C(=O)O

InChI

InChI=1S/C24H30N2O5S/c1-3-4-13-31-17-9-7-16(8-10-17)24(11-5-6-12-24)23(30)25-18-20(27)26-19(22(28)29)15(2)14-32-21(18)26/h7-10,18,21H,3-6,11-14H2,1-2H3,(H,25,30)(H,28,29)/t18-,21-/m1/s1

InChIKey

NMNGMLOZSUAYTB-WIYYLYMNSA-N

Compound name

(6R,7R)-7-[[1-(4-butoxyphenyl)cyclopentanecarbonyl]amino]-3-methyl-8-oxo-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]+	459.19481	207.6
[M+Na]+	481.17675	207.9
[M-H]-	457.18025	213.1
[M+NH4]+	476.22135	211.6
[M+K]+	497.15069	207.3
[M+H-H2O]+	441.18479	194.0
[M+HCOO]-	503.18573	215.0
[M+CH3COO]-	517.20138	234.2
[M+Na-2H]-	479.16220	202.3
[M]+	458.18698	217.2
[M]-	458.18808	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19481

207.6

[M+Na]+

481.17675

207.9

[M-H]-

457.18025

213.1

[M+NH4]+

476.22135

211.6

[M+K]+

497.15069

207.3

[M+H-H2O]+

441.18479

194.0

[M+HCOO]-

503.18573

215.0

[M+CH3COO]-

517.20138

234.2

[M+Na-2H]-

479.16220

202.3

[M]+

458.18698

217.2

[M]-

458.18808

217.2

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

Brn 5672311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe