PubChemLite - Schembl2167926 (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O

InChI

InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-14-2-1-8(3-12(14)25)20-13(26)6-10-11(24)4-9(23)5-15(10)30-20/h1-5,13,16-29H,6-7H2/t13-,16+,17+,18-,19+,20+,21+/m0/s1

InChIKey

LTDLFQZRSXJVAN-FBEISHDNSA-N

Compound name

(2R,3S)-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4-dihydro-2H-chromene-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]+	453.13915	203.5
[M+Na]+	475.12109	207.5
[M-H]-	451.12459	205.6
[M+NH4]+	470.16569	205.1
[M+K]+	491.09503	207.6
[M+H-H2O]+	435.12913	194.7
[M+HCOO]-	497.13007	206.5
[M+CH3COO]-	511.14572	223.4
[M+Na-2H]-	473.10654	201.2
[M]+	452.13132	201.9
[M]-	452.13242	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13915

203.5

[M+Na]+

475.12109

207.5

[M-H]-

451.12459

205.6

[M+NH4]+

470.16569

205.1

[M+K]+

491.09503

207.6

[M+H-H2O]+

435.12913

194.7

[M+HCOO]-

497.13007

206.5

[M+CH3COO]-

511.14572

223.4

[M+Na-2H]-

473.10654

201.2

[M]+

452.13132

201.9

[M]-

452.13242

201.9

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

Schembl2167926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe