PubChemLite - Nsc650387 (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1C=C(COC2=C1C3=C(C(=C2)O)C(=O)C=C(O3)CO)COC4C(C(C(C(O4)CO)O)O)O

InChI

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

InChIKey

KXDYPPVOPZKXMX-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(hydroxymethyl)-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8,11-dihydropyrano[2,3-g][1]benzoxepin-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]+	453.13915	201.5
[M+Na]+	475.12109	205.8
[M-H]-	451.12459	206.0
[M+NH4]+	470.16569	204.4
[M+K]+	491.09503	212.7
[M+H-H2O]+	435.12913	194.6
[M+HCOO]-	497.13007	207.0
[M+CH3COO]-	511.14572	225.2
[M+Na-2H]-	473.10654	202.5
[M]+	452.13132	202.2
[M]-	452.13242	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13915

201.5

[M+Na]+

475.12109

205.8

[M-H]-

451.12459

206.0

[M+NH4]+

470.16569

204.4

[M+K]+

491.09503

212.7

[M+H-H2O]+

435.12913

194.6

[M+HCOO]-

497.13007

207.0

[M+CH3COO]-

511.14572

225.2

[M+Na-2H]-

473.10654

202.5

[M]+

452.13132

202.2

[M]-

452.13242

202.2

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

Nsc650387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe