PubChemLite - Dihydroscoparin (C22H24O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)C4C(C(C(C(O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C22H24O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-5,13,15,18-20,22-26,28-30H,6-7H2,1H3

InChIKey

QEZFQOLUCRFZLF-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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]+	465.13915	207.6
[M+Na]+	487.12109	212.7
[M-H]-	463.12459	211.2
[M+NH4]+	482.16569	209.6
[M+K]+	503.09503	212.9
[M+H-H2O]+	447.12913	198.8
[M+HCOO]-	509.13007	211.9
[M+CH3COO]-	523.14572	228.9
[M+Na-2H]-	485.10654	204.5
[M]+	464.13132	207.7
[M]-	464.13242	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.13915

207.6

[M+Na]+

487.12109

212.7

[M-H]-

463.12459

211.2

[M+NH4]+

482.16569

209.6

[M+K]+

503.09503

212.9

[M+H-H2O]+

447.12913

198.8

[M+HCOO]-

509.13007

211.9

[M+CH3COO]-

523.14572

228.9

[M+Na-2H]-

485.10654

204.5

[M]+

464.13132

207.7

[M]-

464.13242

207.7

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

Dihydroscoparin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe