PubChemLite - Aervanone (C21H22O9)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC2=C(C1=O)C=CC(=C2[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H22O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-6,14-15,17-19,21-24,26-28H,7-8H2/t14-,15+,17-,18-,19+,21-/m0/s1

InChIKey

WSJDTGQWBASAKN-QSKLSLQMSA-N

Compound name

(2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-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]+	419.13365	197.1
[M+Na]+	441.11559	202.4
[M-H]-	417.11909	201.6
[M+NH4]+	436.16019	201.5
[M+K]+	457.08953	201.0
[M+H-H2O]+	401.12363	188.6
[M+HCOO]-	463.12457	203.2
[M+CH3COO]-	477.14022	219.0
[M+Na-2H]-	439.10104	195.6
[M]+	418.12582	194.7
[M]-	418.12692	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.13365

197.1

[M+Na]+

441.11559

202.4

[M-H]-

417.11909

201.6

[M+NH4]+

436.16019

201.5

[M+K]+

457.08953

201.0

[M+H-H2O]+

401.12363

188.6

[M+HCOO]-

463.12457

203.2

[M+CH3COO]-

477.14022

219.0

[M+Na-2H]-

439.10104

195.6

[M]+

418.12582

194.7

[M]-

418.12692

194.7

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

Aervanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe