PubChemLite - 83104-87-4 (C23H20O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C(=C4)O)O)O)O)O

InChI

InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1

InChIKey

WVRDOLPMKOCJRJ-DENIHFKCSA-N

Compound name

[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate

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]+	473.10784	208.7
[M+Na]+	495.08978	220.0
[M+NH4]+	490.13438	210.7
[M+K]+	511.06372	218.7
[M-H]-	471.09328	210.9
[M+Na-2H]-	493.07523	209.4
[M]+	472.10001	210.5
[M]-	472.10111	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.10784

208.7

[M+Na]+

495.08978

220.0

[M+NH4]+

490.13438

210.7

[M+K]+

511.06372

218.7

[M-H]-

471.09328

210.9

[M+Na-2H]-

493.07523

209.4

[M]+

472.10001

210.5

[M]-

472.10111

210.5

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

83104-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe