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	208.9
[M+Na]+	461.14718	219.5
[M-H]-	437.15068	215.5
[M+NH4]+	456.19178	219.0
[M+K]+	477.12112	210.5
[M+H-H2O]+	421.15522	201.6
[M+HCOO]-	483.15616	223.0
[M+CH3COO]-	497.17181	217.5
[M+Na-2H]-	459.13263	207.5
[M]+	438.15741	210.6
[M]-	438.15851	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16524

208.9

[M+Na]+

461.14718

219.5

[M-H]-

437.15068

215.5

[M+NH4]+

456.19178

219.0

[M+K]+

477.12112

210.5

[M+H-H2O]+

421.15522

201.6

[M+HCOO]-

483.15616

223.0

[M+CH3COO]-

497.17181

217.5

[M+Na-2H]-

459.13263

207.5

[M]+

438.15741

210.6

[M]-

438.15851

210.6

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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