PubChemLite - Vincetoxicoside b (C21H20O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1

InChIKey

QPHXPNUXTNHJOF-XNFUJFQVSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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]+	449.10784	202.5
[M+Na]+	471.08978	209.9
[M-H]-	447.09328	207.2
[M+NH4]+	466.13438	205.3
[M+K]+	487.06372	210.1
[M+H-H2O]+	431.09782	193.4
[M+HCOO]-	493.09876	209.9
[M+CH3COO]-	507.11441	225.3
[M+Na-2H]-	469.07523	201.3
[M]+	448.10001	204.9
[M]-	448.10111	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

202.5

[M+Na]+

471.08978

209.9

[M-H]-

447.09328

207.2

[M+NH4]+

466.13438

205.3

[M+K]+

487.06372

210.1

[M+H-H2O]+

431.09782

193.4

[M+HCOO]-

493.09876

209.9

[M+CH3COO]-

507.11441

225.3

[M+Na-2H]-

469.07523

201.3

[M]+

448.10001

204.9

[M]-

448.10111

204.9

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

Vincetoxicoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe