PubChemLite - 7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5h-benzo[a]heptalen-9-one (C28H31NO6)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1O)C2CCC3=CC(=C(C(=C3C4=CC=C(C(=O)C=C24)OC)OC)OC)OC

InChI

InChI=1S/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3

InChIKey

SOFSXTKPGSIDCI-UHFFFAOYSA-N

Compound name

7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-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]+	478.22243	217.8
[M+Na]+	500.20437	225.0
[M-H]-	476.20787	228.6
[M+NH4]+	495.24897	226.9
[M+K]+	516.17831	229.6
[M+H-H2O]+	460.21241	213.6
[M+HCOO]-	522.21335	234.0
[M+CH3COO]-	536.22900	244.2
[M+Na-2H]-	498.18982	216.8
[M]+	477.21460	220.9
[M]-	477.21570	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.22243

217.8

[M+Na]+

500.20437

225.0

[M-H]-

476.20787

228.6

[M+NH4]+

495.24897

226.9

[M+K]+

516.17831

229.6

[M+H-H2O]+

460.21241

213.6

[M+HCOO]-

522.21335

234.0

[M+CH3COO]-

536.22900

244.2

[M+Na-2H]-

498.18982

216.8

[M]+

477.21460

220.9

[M]-

477.21570

220.9

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

7-[(2-hydroxyphenyl)methyl-methylamino]-1,2,3,10-tetramethoxy-6,7-dihydro-5h-benzo[a]heptalen-9-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe