PubChemLite - Semicochliodinol a (C27H22N2O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C

InChI

InChI=1S/C27H22N2O4/c1-14(2)7-8-15-9-10-21-17(11-15)19(13-29-21)23-26(32)24(30)22(25(31)27(23)33)18-12-28-20-6-4-3-5-16(18)20/h3-7,9-13,28-30,33H,8H2,1-2H3

InChIKey

XNQAJERZSLDENY-UHFFFAOYSA-N

Compound name

2,5-dihydroxy-3-(1H-indol-3-yl)-6-[5-(3-methylbut-2-enyl)-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	207.3
[M+Na]+	461.14718	217.4
[M-H]-	437.15068	213.7
[M+NH4]+	456.19178	217.3
[M+K]+	477.12112	208.2
[M+H-H2O]+	421.15522	199.5
[M+HCOO]-	483.15616	222.2
[M+CH3COO]-	497.17181	215.7
[M+Na-2H]-	459.13263	203.6
[M]+	438.15741	208.8
[M]-	438.15851	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16524

207.3

[M+Na]+

461.14718

217.4

[M-H]-

437.15068

213.7

[M+NH4]+

456.19178

217.3

[M+K]+

477.12112

208.2

[M+H-H2O]+

421.15522

199.5

[M+HCOO]-

483.15616

222.2

[M+CH3COO]-

497.17181

215.7

[M+Na-2H]-

459.13263

203.6

[M]+

438.15741

208.8

[M]-

438.15851

208.8

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

Semicochliodinol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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