PubChemLite - Chembl2010229 (C30H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C(=C2O)C4=C(C(=[O+]C5=CC(=CC(=C54)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O

InChI

InChI=1S/C30H18O12/c31-13-7-19(37)23-21(9-13)41-29(11-1-3-15(33)17(35)5-11)27(39)25(23)26-24-20(38)8-14(32)10-22(24)42-30(28(26)40)12-2-4-16(34)18(36)6-12/h1-10H,(H8-2,31,32,33,34,35,36,37,38,39,40)/p+2

InChIKey

INCIMDNTYDCZRI-UHFFFAOYSA-P

Compound name

2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromenylium-4-yl]chromenylium-3,5,7-triol

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]+	573.10274	225.6
[M+Na]+	595.08468	239.4
[M-H]-	571.08818	224.7
[M+NH4]+	590.12928	232.7
[M+K]+	611.05862	230.3
[M+H-H2O]+	555.09272	218.5
[M+HCOO]-	617.09366	234.7
[M+CH3COO]-	631.10931	233.2
[M+Na-2H]-	593.07013	251.1
[M]+	572.09491	272.6
[M]-	572.09601	272.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.10274

225.6

[M+Na]+

595.08468

239.4

[M-H]-

571.08818

224.7

[M+NH4]+

590.12928

232.7

[M+K]+

611.05862

230.3

[M+H-H2O]+

555.09272

218.5

[M+HCOO]-

617.09366

234.7

[M+CH3COO]-

631.10931

233.2

[M+Na-2H]-

593.07013

251.1

[M]+

572.09491

272.6

[M]-

572.09601

272.6

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

Chembl2010229

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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