75643-16-2 (C27H29N3O)

Structural Information

Molecular Formula

SMILES

CN(C)CC(=O)N1C(C2=CC=CC3=C2N(CC3)C4=CC=CC=C41)CCC5=CC=CC=C5

InChI

InChI=1S/C27H29N3O/c1-28(2)19-26(31)30-23(16-15-20-9-4-3-5-10-20)22-12-8-11-21-17-18-29(27(21)22)24-13-6-7-14-25(24)30/h3-14,23H,15-19H2,1-2H3

InChIKey

OBUQRHUKYDYCEK-UHFFFAOYSA-N

Compound name

2-(dimethylamino)-1-[9-(2-phenylethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone

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]+	412.238326	205.2
[M+Na]+	434.220268	210.4
[M-H]-	410.223774	213.1
[M+NH4]+	429.264873	217.6
[M+K]+	450.194208	207.2
[M+H-H2O]+	394.228310	195.7
[M+HCOO]-	456.229251	220.2
[M+CH3COO]-	470.244901	213.0
[M+Na-2H]-	432.205716	205.9
[M]+	411.23050142	204.5
[M]-	411.23159858	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.238326

205.2

[M+Na]+

434.220268

210.4

[M-H]-

410.223774

213.1

[M+NH4]+

429.264873

217.6

[M+K]+

450.194208

207.2

[M+H-H2O]+

394.228310

195.7

[M+HCOO]-

456.229251

220.2

[M+CH3COO]-

470.244901

213.0

[M+Na-2H]-

432.205716

205.9

[M]+

411.23050142

204.5

[M]-

411.23159858

204.5

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

75643-16-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe