PubChemLite - Br-coeleneterazine (C26H22BrN3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@H]2C3=N[C@@](C(=O)N3C=C(N2)C4=CC=C(C=C4)O)(CC5=CC=C(C=C5)Br)OO

InChI

InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1

InChIKey

UCEOLAINXJPTDK-NVQXNPDNSA-N

Compound name

(2S,8S)-8-benzyl-2-[(4-bromophenyl)methyl]-2-hydroperoxy-6-(4-hydroxyphenyl)-7,8-dihydroimidazo[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]+	520.08663	215.8
[M+Na]+	542.06857	224.8
[M-H]-	518.07207	224.3
[M+NH4]+	537.11317	223.9
[M+K]+	558.04251	211.2
[M+H-H2O]+	502.07661	211.6
[M+HCOO]-	564.07755	226.4
[M+CH3COO]-	578.09320	223.8
[M+Na-2H]-	540.05402	216.8
[M]+	519.07880	232.6
[M]-	519.07990	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.08663

215.8

[M+Na]+

542.06857

224.8

[M-H]-

518.07207

224.3

[M+NH4]+

537.11317

223.9

[M+K]+

558.04251

211.2

[M+H-H2O]+

502.07661

211.6

[M+HCOO]-

564.07755

226.4

[M+CH3COO]-

578.09320

223.8

[M+Na-2H]-

540.05402

216.8

[M]+

519.07880

232.6

[M]-

519.07990

232.6

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

Br-coeleneterazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe