PubChemLite - Azalein (C22H22O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)O)OC)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-13(30-2)6-10(23)7-14(15)32-20(21)9-3-4-11(24)12(25)5-9/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1

InChIKey

FYSMTINDJSASRR-UFGFRKJLSA-N

Compound name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-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]+	463.12348	206.2
[M+Na]+	485.10542	213.6
[M-H]-	461.10892	212.0
[M+NH4]+	480.15002	209.1
[M+K]+	501.07936	214.3
[M+H-H2O]+	445.11346	196.7
[M+HCOO]-	507.11440	214.7
[M+CH3COO]-	521.13005	229.6
[M+Na-2H]-	483.09087	205.0
[M]+	462.11565	210.5
[M]-	462.11675	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

206.2

[M+Na]+

485.10542

213.6

[M-H]-

461.10892

212.0

[M+NH4]+

480.15002

209.1

[M+K]+

501.07936

214.3

[M+H-H2O]+

445.11346

196.7

[M+HCOO]-

507.11440

214.7

[M+CH3COO]-

521.13005

229.6

[M+Na-2H]-

483.09087

205.0

[M]+

462.11565

210.5

[M]-

462.11675

210.5

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

Azalein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe