CID 135886636

Coelenterazine h dioxetanone

Structural Information

Molecular Formula
C26H21N3O4
SMILES
C1=CC=C(C=C1)CC2=NC(=CN=C2NC3(C(=O)OO3)CC4=CC=CC=C4)C5=CC=C(C=C5)O
InChI
InChI=1S/C26H21N3O4/c30-21-13-11-20(12-14-21)23-17-27-24(22(28-23)15-18-7-3-1-4-8-18)29-26(25(31)32-33-26)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,27,29)
InChIKey
SPOLSUBPKBTDTA-UHFFFAOYSA-N
Compound name
4-benzyl-4-[[3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl]amino]dioxetan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.1532 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16048 204.2
[M+Na]+ 462.14242 209.6
[M-H]- 438.14592 216.1
[M+NH4]+ 457.18702 201.6
[M+K]+ 478.11636 209.2
[M+H-H2O]+ 422.15046 185.0
[M+HCOO]- 484.15140 220.4
[M+CH3COO]- 498.16705 211.7
[M+Na-2H]- 460.12787 208.9
[M]+ 439.15265 213.3
[M]- 439.15375 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.