PubChemLite - Luciferyl sulfate (C26H21N3O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)O

InChI

InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)

InChIKey

FWTNBXHOBWPZGV-UHFFFAOYSA-N

Compound name

[2,8-dibenzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl] 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]+	488.12746	215.7
[M+Na]+	510.10940	225.1
[M-H]-	486.11290	224.3
[M+NH4]+	505.15400	220.2
[M+K]+	526.08334	217.5
[M+H-H2O]+	470.11744	205.1
[M+HCOO]-	532.11838	228.1
[M+CH3COO]-	546.13403	223.4
[M+Na-2H]-	508.09485	218.4
[M]+	487.11963	221.2
[M]-	487.12073	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.12746

215.7

[M+Na]+

510.10940

225.1

[M-H]-

486.11290

224.3

[M+NH4]+

505.15400

220.2

[M+K]+

526.08334

217.5

[M+H-H2O]+

470.11744

205.1

[M+HCOO]-

532.11838

228.1

[M+CH3COO]-

546.13403

223.4

[M+Na-2H]-

508.09485

218.4

[M]+

487.11963

221.2

[M]-

487.12073

221.2

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

Luciferyl sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe