PubChemLite - Nsc688316 (C29H33N2O2)

Structural Information

Molecular Formula

SMILES

C[N+]12CCCCC1C(CCC2)CN3C(=O)CC4=C5C=CC=CC5=C(CC3=O)C6=CC=CC=C46

InChI

InChI=1S/C29H33N2O2/c1-31-15-7-6-14-27(31)20(9-8-16-31)19-30-28(32)17-25-21-10-2-3-11-22(21)26(18-29(30)33)24-13-5-4-12-23(24)25/h2-5,10-13,20,27H,6-9,14-19H2,1H3/q+1

InChIKey

COVRFRZXBPXMME-UHFFFAOYSA-N

Compound name

17-[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl]-17-azatetracyclo[6.6.5.02,7.09,14]nonadeca-1,3,5,7,9,11,13-heptaene-16,18-dione

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]+	442.26148	216.7
[M+Na]+	464.24342	213.3
[M-H]-	440.24692	214.9
[M+NH4]+	459.28802	215.0
[M+K]+	480.21736	214.1
[M+H-H2O]+	424.25146	211.2
[M+HCOO]-	486.25240	215.1
[M+CH3COO]-	500.26805	215.2
[M+Na-2H]-	462.22887	215.3
[M]+	441.25365	215.0
[M]-	441.25475	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.26148

216.7

[M+Na]+

464.24342

213.3

[M-H]-

440.24692

214.9

[M+NH4]+

459.28802

215.0

[M+K]+

480.21736

214.1

[M+H-H2O]+

424.25146

211.2

[M+HCOO]-

486.25240

215.1

[M+CH3COO]-

500.26805

215.2

[M+Na-2H]-

462.22887

215.3

[M]+

441.25365

215.0

[M]-

441.25475

215.0

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

Nsc688316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe