PubChemLite - Watasenia luciferin(2-) (C26H21N3O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)OS(=O)(=O)O)C5=CC=C(C=C5)OS(=O)(=O)O

InChI

InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,30H,14-15H2,(H,31,32,33)(H,34,35,36)

InChIKey

GSJKXEVHBLYJBD-UHFFFAOYSA-N

Compound name

[4-[[8-benzyl-3-hydroxy-6-(4-sulfooxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]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]+	584.07918	231.0
[M+Na]+	606.06112	238.6
[M-H]-	582.06462	237.9
[M+NH4]+	601.10572	230.8
[M+K]+	622.03506	233.1
[M+H-H2O]+	566.06916	222.4
[M+HCOO]-	628.07010	236.6
[M+CH3COO]-	642.08575	241.2
[M+Na-2H]-	604.04657	236.3
[M]+	583.07135	239.3
[M]-	583.07245	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.07918

231.0

[M+Na]+

606.06112

238.6

[M-H]-

582.06462

237.9

[M+NH4]+

601.10572

230.8

[M+K]+

622.03506

233.1

[M+H-H2O]+

566.06916

222.4

[M+HCOO]-

628.07010

236.6

[M+CH3COO]-

642.08575

241.2

[M+Na-2H]-

604.04657

236.3

[M]+

583.07135

239.3

[M]-

583.07245

239.3

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

Watasenia luciferin(2-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe