PubChemLite - Antiarone k (C22H26O7)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H]1CC2=C([C@H]1CC(=O)C3=C(C=C(C=C3O)O)O)C=CC(=C2OC)OC)O

InChI

InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1

InChIKey

KYTOWOLLYORKTN-UKRRQHHQSA-N

Compound name

2-[(1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone

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]+	403.17513	193.8
[M+Na]+	425.15707	200.4
[M-H]-	401.16057	196.9
[M+NH4]+	420.20167	205.3
[M+K]+	441.13101	197.3
[M+H-H2O]+	385.16511	188.1
[M+HCOO]-	447.16605	206.9
[M+CH3COO]-	461.18170	219.0
[M+Na-2H]-	423.14252	191.7
[M]+	402.16730	197.6
[M]-	402.16840	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17513

193.8

[M+Na]+

425.15707

200.4

[M-H]-

401.16057

196.9

[M+NH4]+

420.20167

205.3

[M+K]+

441.13101

197.3

[M+H-H2O]+

385.16511

188.1

[M+HCOO]-

447.16605

206.9

[M+CH3COO]-

461.18170

219.0

[M+Na-2H]-

423.14252

191.7

[M]+

402.16730

197.6

[M]-

402.16840

197.6

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

Antiarone k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe