79989-19-8 (C27H31NO4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CC4=CC(=CC=C4)OC)C=CC(=C3O)OC

InChI

InChI=1S/C27H31NO4/c1-28-13-12-19-8-10-23(31-3)17-24(19)26-20(9-11-25(32-4)27(26)29)16-21(28)14-18-6-5-7-22(15-18)30-2/h5-11,15,17,21,29H,12-14,16H2,1-4H3

InChIKey

MGGBOVIDVMJSMR-UHFFFAOYSA-N

Compound name

4,16-dimethoxy-9-[(3-methoxyphenyl)methyl]-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol

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]+	434.232576	211.2
[M+Na]+	456.214518	206.3
[M-H]-	432.218024	208.3
[M+NH4]+	451.259123	208.5
[M+K]+	472.188458	206.8
[M+H-H2O]+	416.222560	199.6
[M+HCOO]-	478.223501	208.9
[M+CH3COO]-	492.239151	209.1
[M+Na-2H]-	454.199966	209.4
[M]+	433.22475142	208.5
[M]-	433.22584858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.232576

211.2

[M+Na]+

456.214518

206.3

[M-H]-

432.218024

208.3

[M+NH4]+

451.259123

208.5

[M+K]+

472.188458

206.8

[M+H-H2O]+

416.222560

199.6

[M+HCOO]-

478.223501

208.9

[M+CH3COO]-

492.239151

209.1

[M+Na-2H]-

454.199966

209.4

[M]+

433.22475142

208.5

[M]-

433.22584858

208.5

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

79989-19-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe