PubChemLite - Quinone c1-1 (C27H22N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O

InChI

InChI=1S/C27H22N2O4/c1-4-27(2,3)26-19(15-10-6-8-12-18(15)29-26)21-24(32)22(30)20(23(31)25(21)33)16-13-28-17-11-7-5-9-14(16)17/h4-13,28-30,33H,1H2,2-3H3

InChIKey

BKRWGHXVQLNRMR-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3-(1H-indol-3-yl)-6-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-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]+	439.16524	208.5
[M+Na]+	461.14718	223.3
[M+NH4]+	456.19178	213.7
[M+K]+	477.12112	220.2
[M-H]-	437.15068	211.7
[M+Na-2H]-	459.13263	213.4
[M]+	438.15741	211.5
[M]-	438.15851	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16524

208.5

[M+Na]+

461.14718

223.3

[M+NH4]+

456.19178

213.7

[M+K]+

477.12112

220.2

[M-H]-

437.15068

211.7

[M+Na-2H]-

459.13263

213.4

[M]+

438.15741

211.5

[M]-

438.15851

211.5

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

Quinone c1-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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