PubChemLite - 79989-28-9 (C26H27Cl2NO3)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C=C(C=C2)OC)C3=C(CC1CC4=C(C=CC=C4Cl)Cl)C=CC(=C3O)OC

InChI

InChI=1S/C26H27Cl2NO3/c1-29-12-11-16-7-9-19(31-2)15-20(16)25-17(8-10-24(32-3)26(25)30)13-18(29)14-21-22(27)5-4-6-23(21)28/h4-10,15,18,30H,11-14H2,1-3H3

InChIKey

UGPMTGGAZSGXCA-UHFFFAOYSA-N

Compound name

9-[(2,6-dichlorophenyl)methyl]-4,16-dimethoxy-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]+	472.14408	210.1
[M+Na]+	494.12602	205.4
[M-H]-	470.12952	207.3
[M+NH4]+	489.17062	207.5
[M+K]+	510.09996	205.8
[M+H-H2O]+	454.13406	198.9
[M+HCOO]-	516.13500	207.9
[M+CH3COO]-	530.15065	208.2
[M+Na-2H]-	492.11147	208.5
[M]+	471.13625	207.5
[M]-	471.13735	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.14408

210.1

[M+Na]+

494.12602

205.4

[M-H]-

470.12952

207.3

[M+NH4]+

489.17062

207.5

[M+K]+

510.09996

205.8

[M+H-H2O]+

454.13406

198.9

[M+HCOO]-

516.13500

207.9

[M+CH3COO]-

530.15065

208.2

[M+Na-2H]-

492.11147

208.5

[M]+

471.13625

207.5

[M]-

471.13735

207.5

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

79989-28-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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