63870-12-2 (C28H30N2O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC3=C([C@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)OC(=O)C5=CN=CC=C5

InChI

InChI=1S/C28H30N2O2/c1-20-26-17-22-10-11-24(32-27(31)23-9-6-14-29-19-23)18-25(22)28(20,2)13-16-30(26)15-12-21-7-4-3-5-8-21/h3-11,14,18-20,26H,12-13,15-17H2,1-2H3/t20-,26+,28-/m0/s1

InChIKey

IXBOJGHLETUNTB-GFNGZDJJSA-N

Compound name

[(1S,9R,13R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate

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]+	427.238016	209.4
[M+Na]+	449.219958	213.9
[M-H]-	425.223464	214.7
[M+NH4]+	444.264563	219.7
[M+K]+	465.193898	206.8
[M+H-H2O]+	409.228000	195.5
[M+HCOO]-	471.228941	219.8
[M+CH3COO]-	485.244591	215.6
[M+Na-2H]-	447.205406	211.6
[M]+	426.23019142	207.4
[M]-	426.23128858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.238016

209.4

[M+Na]+

449.219958

213.9

[M-H]-

425.223464

214.7

[M+NH4]+

444.264563

219.7

[M+K]+

465.193898

206.8

[M+H-H2O]+

409.228000

195.5

[M+HCOO]-

471.228941

219.8

[M+CH3COO]-

485.244591

215.6

[M+Na-2H]-

447.205406

211.6

[M]+

426.23019142

207.4

[M]-

426.23128858

207.4

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

63870-12-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe