PubChemLite - I-coeleneterazine (C26H22IN3O4)

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)I)OO

InChI

InChI=1S/C26H22IN3O4/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+/m1/s1

InChIKey

VKJBKKSOPAEBAT-GJZUVCINSA-N

Compound name

(2S,8R)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-[(4-iodophenyl)methyl]-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]+	568.07278	213.8
[M+Na]+	590.05472	213.8
[M-H]-	566.05822	212.3
[M+NH4]+	585.09932	215.6
[M+K]+	606.02866	211.7
[M+H-H2O]+	550.06276	198.1
[M+HCOO]-	612.06370	221.3
[M+CH3COO]-	626.07935	216.1
[M+Na-2H]-	588.04017	203.1
[M]+	567.06495	209.1
[M]-	567.06605	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.07278

213.8

[M+Na]+

590.05472

213.8

[M-H]-

566.05822

212.3

[M+NH4]+

585.09932

215.6

[M+K]+

606.02866

211.7

[M+H-H2O]+

550.06276

198.1

[M+HCOO]-

612.06370

221.3

[M+CH3COO]-

626.07935

216.1

[M+Na-2H]-

588.04017

203.1

[M]+

567.06495

209.1

[M]-

567.06605

209.1

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

I-coeleneterazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe