PubChemLite - Gericudranins a (C29H24O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC2=C(C(=C3C(=C2O)C(=O)C(C(O3)C4=CC(=C(C=C4)O)O)O)CC5=CC=C(C=C5)O)O)O

InChI

InChI=1S/C29H24O9/c30-17-6-1-14(2-7-17)11-19-24(34)20(12-15-3-8-18(31)9-4-15)29-23(25(19)35)26(36)27(37)28(38-29)16-5-10-21(32)22(33)13-16/h1-10,13,27-28,30-35,37H,11-12H2

InChIKey

NSDIRDXLZWLHAL-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-bis[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-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]+	517.14928	224.2
[M+Na]+	539.13122	230.2
[M-H]-	515.13472	230.7
[M+NH4]+	534.17582	224.9
[M+K]+	555.10516	226.8
[M+H-H2O]+	499.13926	213.1
[M+HCOO]-	561.14020	231.9
[M+CH3COO]-	575.15585	229.3
[M+Na-2H]-	537.11667	221.1
[M]+	516.14145	223.9
[M]-	516.14255	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.14928

224.2

[M+Na]+

539.13122

230.2

[M-H]-

515.13472

230.7

[M+NH4]+

534.17582

224.9

[M+K]+

555.10516

226.8

[M+H-H2O]+

499.13926

213.1

[M+HCOO]-

561.14020

231.9

[M+CH3COO]-

575.15585

229.3

[M+Na-2H]-

537.11667

221.1

[M]+

516.14145

223.9

[M]-

516.14255

223.9

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

Gericudranins a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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