PubChemLite - 79989-21-2 (C26H28ClNO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28ClNO3/c1-28-13-12-17-8-10-21(30-2)16-22(17)25-19(9-11-24(31-3)26(25)29)15-20(28)14-18-6-4-5-7-23(18)27/h4-11,16,20,29H,12-15H2,1-3H3

InChIKey

RLSDVRMAVOCKJG-UHFFFAOYSA-N

Compound name

9-[(2-chlorophenyl)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]+	438.18306	209.0
[M+Na]+	460.16500	204.4
[M-H]-	436.16850	206.3
[M+NH4]+	455.20960	206.4
[M+K]+	476.13894	204.8
[M+H-H2O]+	420.17304	197.6
[M+HCOO]-	482.17398	206.8
[M+CH3COO]-	496.18963	207.2
[M+Na-2H]-	458.15045	207.5
[M]+	437.17523	206.5
[M]-	437.17633	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.18306

209.0

[M+Na]+

460.16500

204.4

[M-H]-

436.16850

206.3

[M+NH4]+

455.20960

206.4

[M+K]+

476.13894

204.8

[M+H-H2O]+

420.17304

197.6

[M+HCOO]-

482.17398

206.8

[M+CH3COO]-

496.18963

207.2

[M+Na-2H]-

458.15045

207.5

[M]+

437.17523

206.5

[M]-

437.17633

206.5

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

79989-21-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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