PubChemLite - Cyclopentanone, 2,5-bis[(2,3,6,7-tetrahydro-1h,5h-benzo[ij]quinolizin-9-yl)methylene]- (C31H34N2O)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=CC3=C2N(C1)CCC3)/C=C/4\CC/C(=C/C5=CC6=C7C(=C5)CCCN7CCC6)/C4=O

InChI

InChI=1S/C31H34N2O/c34-31-27(19-21-15-23-5-1-11-32-12-2-6-24(16-21)29(23)32)9-10-28(31)20-22-17-25-7-3-13-33-14-4-8-26(18-22)30(25)33/h15-20H,1-14H2/b27-19-,28-20+

InChIKey

YGYBVZZKSZKDLD-RIRMOVKSSA-N

Compound name

(2Z,5E)-2,5-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)cyclopentan-1-one

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]+	451.27440	211.1
[M+Na]+	473.25634	211.5
[M-H]-	449.25984	215.9
[M+NH4]+	468.30094	221.3
[M+K]+	489.23028	201.2
[M+H-H2O]+	433.26438	196.9
[M+HCOO]-	495.26532	213.3
[M+CH3COO]-	509.28097	214.5
[M+Na-2H]-	471.24179	205.7
[M]+	450.26657	199.4
[M]-	450.26767	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.27440

211.1

[M+Na]+

473.25634

211.5

[M-H]-

449.25984

215.9

[M+NH4]+

468.30094

221.3

[M+K]+

489.23028

201.2

[M+H-H2O]+

433.26438

196.9

[M+HCOO]-

495.26532

213.3

[M+CH3COO]-

509.28097

214.5

[M+Na-2H]-

471.24179

205.7

[M]+

450.26657

199.4

[M]-

450.26767

199.4

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

Cyclopentanone, 2,5-bis[(2,3,6,7-tetrahydro-1h,5h-benzo[ij]quinolizin-9-yl)methylene]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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