CID 135398685

Watasenia luciferin(2-)

Structural Information

Molecular Formula
C26H21N3O9S2
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

compound 2d structure
1
Annotation Hits

0
References

17
Patents

583.0719 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.07918 229.7
[M+Na]+ 606.06112 242.9
[M+NH4]+ 601.10572 231.9
[M+K]+ 622.03506 237.2
[M-H]- 582.06462 232.3
[M+Na-2H]- 604.04657 237.5
[M]+ 583.07135 233.1
[M]- 583.07245 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe