PubChemLite - C2-hydroperoxy-coelenterazine (C26H21N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC2=NC(=CN3C2=N[C@@](C3=O)(CC4=CC=C(C=C4)O)OO)C5=CC=C(C=C5)O

InChI

InChI=1S/C26H21N3O5/c30-20-10-6-18(7-11-20)15-26(34-33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1

InChIKey

HOSWCJDTHOAORT-SANMLTNESA-N

Compound name

(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-one

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]+	456.15541	209.1
[M+Na]+	478.13735	217.2
[M-H]-	454.14085	216.0
[M+NH4]+	473.18195	215.4
[M+K]+	494.11129	210.0
[M+H-H2O]+	438.14539	196.9
[M+HCOO]-	500.14633	223.0
[M+CH3COO]-	514.16198	216.3
[M+Na-2H]-	476.12280	210.5
[M]+	455.14758	209.9
[M]-	455.14868	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.15541

209.1

[M+Na]+

478.13735

217.2

[M-H]-

454.14085

216.0

[M+NH4]+

473.18195

215.4

[M+K]+

494.11129

210.0

[M+H-H2O]+

438.14539

196.9

[M+HCOO]-

500.14633

223.0

[M+CH3COO]-

514.16198

216.3

[M+Na-2H]-

476.12280

210.5

[M]+

455.14758

209.9

[M]-

455.14868

209.9

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

C2-hydroperoxy-coelenterazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe