PubChemLite - [2,2'-binaphthalene]-1,1',4,4'-tetrone, 3-(7,10-dihydro-9-methoxy-3,3-dimethyl-7,10-dioxo-3h-naphtho[2,1-b]pyran-8-yl)-3'-hydroxy- (C36H22O9)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2C(=O)C(=C(C3=O)C4=C(C(=O)C5=CC=CC=C5C4=O)C6=C(C(=O)C7=CC=CC=C7C6=O)O)OC)C

InChI

InChI=1S/C36H22O9/c1-36(2)15-14-20-22(45-36)13-12-21-23(20)34(43)35(44-3)27(31(21)40)25-24(28(37)16-8-4-5-9-17(16)29(25)38)26-30(39)18-10-6-7-11-19(18)32(41)33(26)42/h4-15,42H,1-3H3

InChIKey

XLSILCCLKAUHJI-UHFFFAOYSA-N

Compound name

8-[3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)-1,4-dioxonaphthalen-2-yl]-9-methoxy-3,3-dimethylbenzo[f]chromene-7,10-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]+	599.13368	243.9
[M+Na]+	621.11562	253.4
[M-H]-	597.11912	256.2
[M+NH4]+	616.16022	249.0
[M+K]+	637.08956	251.0
[M+H-H2O]+	581.12366	228.5
[M+HCOO]-	643.12460	252.0
[M+CH3COO]-	657.14025	250.0
[M+Na-2H]-	619.10107	242.7
[M]+	598.12585	248.5
[M]-	598.12695	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.13368

243.9

[M+Na]+

621.11562

253.4

[M-H]-

597.11912

256.2

[M+NH4]+

616.16022

249.0

[M+K]+

637.08956

251.0

[M+H-H2O]+

581.12366

228.5

[M+HCOO]-

643.12460

252.0

[M+CH3COO]-

657.14025

250.0

[M+Na-2H]-

619.10107

242.7

[M]+

598.12585

248.5

[M]-

598.12695

248.5

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

[2,2'-binaphthalene]-1,1',4,4'-tetrone, 3-(7,10-dihydro-9-methoxy-3,3-dimethyl-7,10-dioxo-3h-naphtho[2,1-b]pyran-8-yl)-3'-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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