PubChemLite - Nigerone (C32H26O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O

InChI

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

InChIKey

MBDIPBHBEVOYQB-UHFFFAOYSA-N

Compound name

5-hydroxy-10-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6,8-dimethoxy-2-methylbenzo[g]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	241.5
[M+Na]+	593.14182	262.4
[M+NH4]+	588.18642	246.8
[M+K]+	609.11576	254.1
[M-H]-	569.14532	249.8
[M+Na-2H]-	591.12727	244.7
[M]+	570.15205	247.4
[M]-	570.15315	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15988

241.5

[M+Na]+

593.14182

262.4

[M+NH4]+

588.18642

246.8

[M+K]+

609.11576

254.1

[M-H]-

569.14532

249.8

[M+Na-2H]-

591.12727

244.7

[M]+

570.15205

247.4

[M]-

570.15315

247.4

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

Nigerone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe