PubChemLite - Dtxsid401108976 (C34H45NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCOC1=C(C=C2C(=C1)CC(=CC3=CC4=C5C(=C3)CCCN5CCC4)C2=O)OCCCCCC

InChI

InChI=1S/C34H45NO3/c1-3-5-7-9-17-37-31-23-28-22-29(34(36)30(28)24-32(31)38-18-10-8-6-4-2)21-25-19-26-13-11-15-35-16-12-14-27(20-25)33(26)35/h19-21,23-24H,3-18,22H2,1-2H3

InChIKey

PIGOZIWDRXVYIB-UHFFFAOYSA-N

Compound name

2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-5,6-dihexoxy-3H-inden-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]+	516.34725	236.1
[M+Na]+	538.32919	237.3
[M-H]-	514.33269	239.8
[M+NH4]+	533.37379	245.3
[M+K]+	554.30313	228.9
[M+H-H2O]+	498.33723	224.3
[M+HCOO]-	560.33817	245.0
[M+CH3COO]-	574.35382	250.3
[M+Na-2H]-	536.31464	230.1
[M]+	515.33942	238.0
[M]-	515.34052	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.34725

236.1

[M+Na]+

538.32919

237.3

[M-H]-

514.33269

239.8

[M+NH4]+

533.37379

245.3

[M+K]+

554.30313

228.9

[M+H-H2O]+

498.33723

224.3

[M+HCOO]-

560.33817

245.0

[M+CH3COO]-

574.35382

250.3

[M+Na-2H]-

536.31464

230.1

[M]+

515.33942

238.0

[M]-

515.34052

238.0

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

Dtxsid401108976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe