PubChemLite - Artoindonesianin b (C26H28O8)

Structural Information

Molecular Formula

SMILES

CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(C)(C)OO)OC

InChI

InChI=1S/C26H28O8/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)34-30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-10,12-13,21,27-28,30H,11H2,1-5H3/b8-6+

InChIKey

UYYZSBJGWJNBMX-SOFGYWHQSA-N

Compound name

6-(2-hydroperoxypropan-2-yl)-3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-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]+	469.18568	210.3
[M+Na]+	491.16762	217.1
[M-H]-	467.17112	216.1
[M+NH4]+	486.21222	217.4
[M+K]+	507.14156	221.7
[M+H-H2O]+	451.17566	204.9
[M+HCOO]-	513.17660	219.3
[M+CH3COO]-	527.19225	235.2
[M+Na-2H]-	489.15307	213.1
[M]+	468.17785	215.5
[M]-	468.17895	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18568

210.3

[M+Na]+

491.16762

217.1

[M-H]-

467.17112

216.1

[M+NH4]+

486.21222

217.4

[M+K]+

507.14156

221.7

[M+H-H2O]+

451.17566

204.9

[M+HCOO]-

513.17660

219.3

[M+CH3COO]-

527.19225

235.2

[M+Na-2H]-

489.15307

213.1

[M]+

468.17785

215.5

[M]-

468.17895

215.5

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

Artoindonesianin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe