PubChemLite - Dimethoxyscytonemin (C38H28N2O6)

Structural Information

Molecular Formula

SMILES

COC(C1=CC=C(C=C1)O)C2(C3=C(C4=CC=CC=C4N3)/C(=C\5/C6=C(/C(=C/C7=CC=C(C=C7)O)/C5=O)NC8=CC=CC=C86)/C2=O)OC

InChI

InChI=1S/C38H28N2O6/c1-45-37(21-13-17-23(42)18-14-21)38(46-2)35-30(25-8-4-6-10-28(25)40-35)32(36(38)44)31-29-24-7-3-5-9-27(24)39-33(29)26(34(31)43)19-20-11-15-22(41)16-12-20/h3-19,37,39-42H,1-2H3/b26-19-,32-31+

InChIKey

LYBUQCYMUDBGSN-OXZYRTFQSA-N

Compound name

(1E)-3-[(4-hydroxyphenyl)-methoxymethyl]-1-[(3Z)-3-[(4-hydroxyphenyl)methylidene]-2-oxo-4H-cyclopenta[b]indol-1-ylidene]-3-methoxy-4H-cyclopenta[b]indol-2-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]+	609.20204	239.2
[M+Na]+	631.18398	247.3
[M-H]-	607.18748	252.0
[M+NH4]+	626.22858	248.7
[M+K]+	647.15792	239.6
[M+H-H2O]+	591.19202	232.8
[M+HCOO]-	653.19296	251.1
[M+CH3COO]-	667.20861	245.5
[M+Na-2H]-	629.16943	231.0
[M]+	608.19421	243.1
[M]-	608.19531	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.20204

239.2

[M+Na]+

631.18398

247.3

[M-H]-

607.18748

252.0

[M+NH4]+

626.22858

248.7

[M+K]+

647.15792

239.6

[M+H-H2O]+

591.19202

232.8

[M+HCOO]-

653.19296

251.1

[M+CH3COO]-

667.20861

245.5

[M+Na-2H]-

629.16943

231.0

[M]+

608.19421

243.1

[M]-

608.19531

243.1

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

Dimethoxyscytonemin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe