PubChemLite - Chebi:70030 (C21H20O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C21H20O10/c1-8-18(26)19(27)20(28)21(29-8)30-10-5-13(24)17-14(25)7-15(31-16(17)6-10)9-2-3-11(22)12(23)4-9/h2-8,18-24,26-28H,1H3/t8-,18-,19+,20+,21-/m0/s1

InChIKey

GRBYFYORPBZEIN-RWKYHZLCSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-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]+	433.11293	199.1
[M+Na]+	455.09487	206.6
[M-H]-	431.09837	204.8
[M+NH4]+	450.13947	203.1
[M+K]+	471.06881	206.2
[M+H-H2O]+	415.10291	189.9
[M+HCOO]-	477.10385	208.0
[M+CH3COO]-	491.11950	222.4
[M+Na-2H]-	453.08032	198.7
[M]+	432.10510	201.2
[M]-	432.10620	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.11293

199.1

[M+Na]+

455.09487

206.6

[M-H]-

431.09837

204.8

[M+NH4]+

450.13947

203.1

[M+K]+

471.06881

206.2

[M+H-H2O]+

415.10291

189.9

[M+HCOO]-

477.10385

208.0

[M+CH3COO]-

491.11950

222.4

[M+Na-2H]-

453.08032

198.7

[M]+

432.10510

201.2

[M]-

432.10620

201.2

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

Chebi:70030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe