PubChemLite - Neoechinulin (C23H25N3O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C=C1)/C(=C\C3=C(NC(=O)C(=O)N3)O)/C(=N2)C(C)(C)C=C)C

InChI

InChI=1S/C23H25N3O3/c1-6-23(4,5)19-16(12-18-20(27)26-22(29)21(28)25-18)15-10-9-14(8-7-13(2)3)11-17(15)24-19/h6-7,9-12H,1,8H2,2-5H3,(H,25,28)(H2,26,27,29)/b16-12+

InChIKey

WGQHFCXVVFMQEB-FOWTUZBSSA-N

Compound name

5-hydroxy-6-[(E)-[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)indol-3-ylidene]methyl]-1,4-dihydropyrazine-2,3-dione

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]+	392.19688	197.7
[M+Na]+	414.17882	209.5
[M+NH4]+	409.22342	200.7
[M+K]+	430.15276	205.8
[M-H]-	390.18232	196.6
[M+Na-2H]-	412.16427	199.7
[M]+	391.18905	198.7
[M]-	391.19015	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.19688

197.7

[M+Na]+

414.17882

209.5

[M+NH4]+

409.22342

200.7

[M+K]+

430.15276

205.8

[M-H]-

390.18232

196.6

[M+Na-2H]-

412.16427

199.7

[M]+

391.18905

198.7

[M]-

391.19015

198.7

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

Neoechinulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe