PubChemLite - N-coeleneterazine (C30H25N3O4)

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=CC6=CC=CC=C6C=C5)OO

InChI

InChI=1S/C30H25N3O4/c34-25-14-12-23(13-15-25)27-19-33-28(26(31-27)17-20-6-2-1-3-7-20)32-30(37-36,29(33)35)18-21-10-11-22-8-4-5-9-24(22)16-21/h1-16,19,26,31,34,36H,17-18H2/t26-,30-/m0/s1

InChIKey

OMOBIXPIGAIKCC-YZNIXAGQSA-N

Compound name

(2S,8S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-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]+	492.19178	220.0
[M+Na]+	514.17372	226.6
[M-H]-	490.17722	226.7
[M+NH4]+	509.21832	225.3
[M+K]+	530.14766	217.6
[M+H-H2O]+	474.18176	206.4
[M+HCOO]-	536.18270	230.3
[M+CH3COO]-	550.19835	225.4
[M+Na-2H]-	512.15917	220.6
[M]+	491.18395	217.8
[M]-	491.18505	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.19178

220.0

[M+Na]+

514.17372

226.6

[M-H]-

490.17722

226.7

[M+NH4]+

509.21832

225.3

[M+K]+

530.14766

217.6

[M+H-H2O]+

474.18176

206.4

[M+HCOO]-

536.18270

230.3

[M+CH3COO]-

550.19835

225.4

[M+Na-2H]-

512.15917

220.6

[M]+

491.18395

217.8

[M]-

491.18505

217.8

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

N-coeleneterazine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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