PubChemLite - 2"",3""-dihydroochnaflavone-7""-o-methyl ether (C31H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)OC4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

InChI

InChI=1S/C31H22O10/c1-38-19-11-22(35)31-23(36)13-25(40-29(31)12-19)15-2-5-18(6-3-15)39-27-8-16(4-7-20(27)33)26-14-24(37)30-21(34)9-17(32)10-28(30)41-26/h2-12,14,25,32-35H,13H2,1H3

InChIKey

TZBLLOYCSKFUSP-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-[4-hydroxy-3-[4-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]phenyl]chromen-4-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]+	555.12858	232.5
[M+Na]+	577.11052	239.9
[M-H]-	553.11402	244.1
[M+NH4]+	572.15512	232.5
[M+K]+	593.08446	239.7
[M+H-H2O]+	537.11856	219.0
[M+HCOO]-	599.11950	242.4
[M+CH3COO]-	613.13515	238.7
[M+Na-2H]-	575.09597	232.6
[M]+	554.12075	237.3
[M]-	554.12185	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.12858

232.5

[M+Na]+

577.11052

239.9

[M-H]-

553.11402

244.1

[M+NH4]+

572.15512

232.5

[M+K]+

593.08446

239.7

[M+H-H2O]+

537.11856

219.0

[M+HCOO]-

599.11950

242.4

[M+CH3COO]-

613.13515

238.7

[M+Na-2H]-

575.09597

232.6

[M]+

554.12075

237.3

[M]-

554.12185

237.3

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

2"",3""-dihydroochnaflavone-7""-o-methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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