PubChemLite - Isonigerone (C32H26O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3OC)OC)C(=C2O)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C

InChI

InChI=1S/C32H26O10/c1-13-7-20(34)28-30(36)25(18-10-16(38-4)12-22(40-6)24(18)31(28)41-13)26-17-9-15(37-3)11-21(39-5)23(17)29(35)27-19(33)8-14(2)42-32(26)27/h7-12,35-36H,1-6H3

InChIKey

CQWZRVPFGYDTKI-UHFFFAOYSA-N

Compound name

5-hydroxy-6-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-8,10-dimethoxy-2-methylbenzo[h]chromen-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]+	571.15988	243.8
[M+Na]+	593.14182	256.7
[M-H]-	569.14532	255.3
[M+NH4]+	588.18642	247.9
[M+K]+	609.11576	257.8
[M+H-H2O]+	553.14986	229.8
[M+HCOO]-	615.15080	257.5
[M+CH3COO]-	629.16645	252.1
[M+Na-2H]-	591.12727	245.9
[M]+	570.15205	260.5
[M]-	570.15315	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15988

243.8

[M+Na]+

593.14182

256.7

[M-H]-

569.14532

255.3

[M+NH4]+

588.18642

247.9

[M+K]+

609.11576

257.8

[M+H-H2O]+

553.14986

229.8

[M+HCOO]-

615.15080

257.5

[M+CH3COO]-

629.16645

252.1

[M+Na-2H]-

591.12727

245.9

[M]+

570.15205

260.5

[M]-

570.15315

260.5

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

Isonigerone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe