PubChemLite - Schembl6119167 (C20H18O11)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20+/m0/s1

InChIKey

PZZRDJXEMZMZFD-JNEVDQRJSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S)-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]+	435.09218	196.9
[M+Na]+	457.07412	204.0
[M-H]-	433.07762	201.4
[M+NH4]+	452.11872	200.0
[M+K]+	473.04806	204.1
[M+H-H2O]+	417.08216	187.8
[M+HCOO]-	479.08310	204.8
[M+CH3COO]-	493.09875	220.8
[M+Na-2H]-	455.05957	197.0
[M]+	434.08435	198.5
[M]-	434.08545	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.09218

196.9

[M+Na]+

457.07412

204.0

[M-H]-

433.07762

201.4

[M+NH4]+

452.11872

200.0

[M+K]+

473.04806

204.1

[M+H-H2O]+

417.08216

187.8

[M+HCOO]-

479.08310

204.8

[M+CH3COO]-

493.09875

220.8

[M+Na-2H]-

455.05957

197.0

[M]+

434.08435

198.5

[M]-

434.08545

198.5

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

Schembl6119167

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe