PubChemLite - 6'-o-demethylnigerone (C31H24O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3O)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O

InChI

InChI=1S/C31H24O10/c1-12-6-18(32)26-28(35)22-16(8-14(37-3)10-20(22)34)24(30(26)40-12)25-17-9-15(38-4)11-21(39-5)23(17)29(36)27-19(33)7-13(2)41-31(25)27/h6-11,34-36H,1-5H3

InChIKey

YPBKRWIKGTUGIL-UHFFFAOYSA-N

Compound name

5,6-dihydroxy-10-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-8-methoxy-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]+	557.14424	239.2
[M+Na]+	579.12618	252.1
[M-H]-	555.12968	249.7
[M+NH4]+	574.17078	243.3
[M+K]+	595.10012	252.8
[M+H-H2O]+	539.13422	225.8
[M+HCOO]-	601.13516	251.8
[M+CH3COO]-	615.15081	247.4
[M+Na-2H]-	577.11163	241.5
[M]+	556.13641	254.3
[M]-	556.13751	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.14424

239.2

[M+Na]+

579.12618

252.1

[M-H]-

555.12968

249.7

[M+NH4]+

574.17078

243.3

[M+K]+

595.10012

252.8

[M+H-H2O]+

539.13422

225.8

[M+HCOO]-

601.13516

251.8

[M+CH3COO]-

615.15081

247.4

[M+Na-2H]-

577.11163

241.5

[M]+

556.13641

254.3

[M]-

556.13751

254.3

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

6'-o-demethylnigerone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe