Afzelin (C21H20O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[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

InChI

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

InChIKey

SOSLMHZOJATCCP-AEIZVZFYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(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]+	433.112926	199.1
[M+Na]+	455.094868	206.6
[M-H]-	431.098374	204.8
[M+NH4]+	450.139473	203.1
[M+K]+	471.068808	206.2
[M+H-H2O]+	415.102910	189.9
[M+HCOO]-	477.103851	208.0
[M+CH3COO]-	491.119501	222.4
[M+Na-2H]-	453.080316	198.7
[M]+	432.10510142	201.2
[M]-	432.10619858	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.112926

199.1

[M+Na]+

455.094868

206.6

[M-H]-

431.098374

204.8

[M+NH4]+

450.139473

203.1

[M+K]+

471.068808

206.2

[M+H-H2O]+

415.102910

189.9

[M+HCOO]-

477.103851

208.0

[M+CH3COO]-

491.119501

222.4

[M+Na-2H]-

453.080316

198.7

[M]+

432.10510142

201.2

[M]-

432.10619858

201.2

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

Afzelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe