PubChemLite - Schembl14415258 (C21H20O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O

InChI

InChI=1S/C21H20O11/c1-29-13-4-8(2-3-10(13)23)19-20(32-21-18(28)16(26)12(25)7-30-21)17(27)15-11(24)5-9(22)6-14(15)31-19/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16+,18-,21+/m1/s1

InChIKey

AIDCMCULKOAYOW-HVQFUZGHSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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	200.7
[M+Na]+	471.08978	207.7
[M-H]-	447.09328	206.3
[M+NH4]+	466.13438	203.9
[M+K]+	487.06372	208.3
[M+H-H2O]+	431.09782	191.2
[M+HCOO]-	493.09876	209.7
[M+CH3COO]-	507.11441	225.1
[M+Na-2H]-	469.07523	200.7
[M]+	448.10001	204.2
[M]-	448.10111	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

200.7

[M+Na]+

471.08978

207.7

[M-H]-

447.09328

206.3

[M+NH4]+

466.13438

203.9

[M+K]+

487.06372

208.3

[M+H-H2O]+

431.09782

191.2

[M+HCOO]-

493.09876

209.7

[M+CH3COO]-

507.11441

225.1

[M+Na-2H]-

469.07523

200.7

[M]+

448.10001

204.2

[M]-

448.10111

204.2

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

Schembl14415258

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe