PubChemLite - Chembl5189345 (C24H22O10)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CO2

InChI

InChI=1S/C24H22O10/c1-30-17-8-14-15(26)9-16(33-22(14)13-5-6-31-23(13)17)11-3-2-4-12(7-11)32-24-21(29)20(28)19(27)18(10-25)34-24/h2-9,18-21,24-25,27-29H,10H2,1H3/t18-,19-,20+,21-,24-/m1/s1

InChIKey

BCMOCRMQUUKQHC-XQWURTRYSA-N

Compound name

6-methoxy-2-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]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]+	471.12858	206.0
[M+Na]+	493.11052	214.3
[M-H]-	469.11402	216.0
[M+NH4]+	488.15512	211.1
[M+K]+	509.08446	215.0
[M+H-H2O]+	453.11856	197.8
[M+HCOO]-	515.11950	217.8
[M+CH3COO]-	529.13515	214.9
[M+Na-2H]-	491.09597	207.3
[M]+	470.12075	213.5
[M]-	470.12185	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.12858

206.0

[M+Na]+

493.11052

214.3

[M-H]-

469.11402

216.0

[M+NH4]+

488.15512

211.1

[M+K]+

509.08446

215.0

[M+H-H2O]+

453.11856

197.8

[M+HCOO]-

515.11950

217.8

[M+CH3COO]-

529.13515

214.9

[M+Na-2H]-

491.09597

207.3

[M]+

470.12075

213.5

[M]-

470.12185

213.5

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

Chembl5189345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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