PubChemLite - 1,4-naphthalenedione, 3-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-1h-naphtho[2,3-c]pyran-8-yl)-5-hydroxy-2-methoxy-7-methyl- (C27H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C(=C(C2=O)OC)C3=C(C=C4C=C5C=C(OC(=O)C5=C(C4=C3O)O)C)OC

InChI

InChI=1S/C27H20O9/c1-10-5-14-19(15(28)6-10)25(32)21(26(35-4)22(14)29)20-16(34-3)9-13-8-12-7-11(2)36-27(33)18(12)23(30)17(13)24(20)31/h5-9,28,30-31H,1-4H3

InChIKey

KXANFIUZDUWZJY-UHFFFAOYSA-N

Compound name

3-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxobenzo[g]isochromen-8-yl)-5-hydroxy-2-methoxy-7-methylnaphthalene-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]+	489.11800	215.9
[M+Na]+	511.09994	228.3
[M-H]-	487.10344	224.5
[M+NH4]+	506.14454	223.5
[M+K]+	527.07388	226.6
[M+H-H2O]+	471.10798	205.3
[M+HCOO]-	533.10892	229.6
[M+CH3COO]-	547.12457	244.0
[M+Na-2H]-	509.08539	216.9
[M]+	488.11017	226.2
[M]-	488.11127	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.11800

215.9

[M+Na]+

511.09994

228.3

[M-H]-

487.10344

224.5

[M+NH4]+

506.14454

223.5

[M+K]+

527.07388

226.6

[M+H-H2O]+

471.10798

205.3

[M+HCOO]-

533.10892

229.6

[M+CH3COO]-

547.12457

244.0

[M+Na-2H]-

509.08539

216.9

[M]+

488.11017

226.2

[M]-

488.11127

226.2

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

1,4-naphthalenedione, 3-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-1h-naphtho[2,3-c]pyran-8-yl)-5-hydroxy-2-methoxy-7-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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