PubChemLite - Win 55212-2 (C27H26N2O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65

InChI

InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1

InChIKey

HQVHOQAKMCMIIM-HXUWFJFHSA-N

Compound name

[(11R)-2-methyl-11-(morpholin-4-ylmethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-naphthalen-1-ylmethanone

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]+	427.20162	203.2
[M+Na]+	449.18356	209.1
[M-H]-	425.18706	212.3
[M+NH4]+	444.22816	211.5
[M+K]+	465.15750	204.5
[M+H-H2O]+	409.19160	191.2
[M+HCOO]-	471.19254	213.1
[M+CH3COO]-	485.20819	210.8
[M+Na-2H]-	447.16901	203.7
[M]+	426.19379	203.3
[M]-	426.19489	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.20162

203.2

[M+Na]+

449.18356

209.1

[M-H]-

425.18706

212.3

[M+NH4]+

444.22816

211.5

[M+K]+

465.15750

204.5

[M+H-H2O]+

409.19160

191.2

[M+HCOO]-

471.19254

213.1

[M+CH3COO]-

485.20819

210.8

[M+Na-2H]-

447.16901

203.7

[M]+

426.19379

203.3

[M]-

426.19489

203.3

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

Win 55212-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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