PubChemLite - Coelenterazine disulfonate dioxetanone (C26H21N3O11S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2=NC(=CN=C2NC3(C(=O)OO3)CC4=CC=C(C=C4)OS(=O)(=O)O)C5=CC=C(C=C5)OS(=O)(=O)O

InChI

InChI=1S/C26H21N3O11S2/c30-25-26(40-37-25,15-18-6-10-20(11-7-18)38-41(31,32)33)29-24-22(14-17-4-2-1-3-5-17)28-23(16-27-24)19-8-12-21(13-9-19)39-42(34,35)36/h1-13,16H,14-15H2,(H,27,29)(H,31,32,33)(H,34,35,36)

InChIKey

BBRFYHLBEBOIAI-UHFFFAOYSA-N

Compound name

[4-[6-benzyl-5-[[4-oxo-3-[(4-sulfooxyphenyl)methyl]dioxetan-3-yl]amino]pyrazin-2-yl]phenyl] hydrogen sulfate

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]+	616.06905	226.5
[M+Na]+	638.05099	227.0
[M-H]-	614.05449	235.1
[M+NH4]+	633.09559	215.4
[M+K]+	654.02493	230.2
[M+H-H2O]+	598.05903	208.1
[M+HCOO]-	660.05997	230.5
[M+CH3COO]-	674.07562	251.6
[M+Na-2H]-	636.03644	234.4
[M]+	615.06122	240.8
[M]-	615.06232	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.06905

226.5

[M+Na]+

638.05099

227.0

[M-H]-

614.05449

235.1

[M+NH4]+

633.09559

215.4

[M+K]+

654.02493

230.2

[M+H-H2O]+

598.05903

208.1

[M+HCOO]-

660.05997

230.5

[M+CH3COO]-

674.07562

251.6

[M+Na-2H]-

636.03644

234.4

[M]+

615.06122

240.8

[M]-

615.06232

240.8

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

Coelenterazine disulfonate dioxetanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe