PubChemLite - Broussoflavonol a (C26H26O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C26H26O7/c1-13(2)6-8-16-23-15(10-11-26(3,4)33-23)20(29)19-21(30)25(31-5)22(32-24(16)19)14-7-9-17(27)18(28)12-14/h6-7,9-12,27-29H,8H2,1-5H3

InChIKey

TZNGSVFGJAHTSV-UHFFFAOYSA-N

Compound name

8-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-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]+	451.17513	210.0
[M+Na]+	473.15707	220.0
[M-H]-	449.16057	217.1
[M+NH4]+	468.20167	219.0
[M+K]+	489.13101	218.0
[M+H-H2O]+	433.16511	201.2
[M+HCOO]-	495.16605	221.7
[M+CH3COO]-	509.18170	233.1
[M+Na-2H]-	471.14252	211.0
[M]+	450.16730	217.0
[M]-	450.16840	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17513

210.0

[M+Na]+

473.15707

220.0

[M-H]-

449.16057

217.1

[M+NH4]+

468.20167

219.0

[M+K]+

489.13101

218.0

[M+H-H2O]+

433.16511

201.2

[M+HCOO]-

495.16605

221.7

[M+CH3COO]-

509.18170

233.1

[M+Na-2H]-

471.14252

211.0

[M]+

450.16730

217.0

[M]-

450.16840

217.0

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

Broussoflavonol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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