PubChemLite - Deap fluoranthene (C32H40N2O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(=O)C1=CC2=C(C=C1)C3=CC=CC4=C(C=CC2=C43)C(=O)CCCN(CC)CC

InChI

InChI=1S/C32H40N2O2/c1-5-33(6-2)20-10-14-30(35)23-16-17-24-26-12-9-13-27-25(18-19-28(32(26)27)29(24)22-23)31(36)15-11-21-34(7-3)8-4/h9,12-13,16-19,22H,5-8,10-11,14-15,20-21H2,1-4H3

InChIKey

AJEZIUNYGDEMDB-UHFFFAOYSA-N

Compound name

4-(diethylamino)-1-[4-[4-(diethylamino)butanoyl]fluoranthen-8-yl]butan-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]+	485.31628	230.8
[M+Na]+	507.29822	232.7
[M-H]-	483.30172	236.7
[M+NH4]+	502.34282	243.4
[M+K]+	523.27216	227.9
[M+H-H2O]+	467.30626	220.7
[M+HCOO]-	529.30720	248.4
[M+CH3COO]-	543.32285	258.2
[M+Na-2H]-	505.28367	227.4
[M]+	484.30845	239.3
[M]-	484.30955	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.31628

230.8

[M+Na]+

507.29822

232.7

[M-H]-

483.30172

236.7

[M+NH4]+

502.34282

243.4

[M+K]+

523.27216

227.9

[M+H-H2O]+

467.30626

220.7

[M+HCOO]-

529.30720

248.4

[M+CH3COO]-

543.32285

258.2

[M+Na-2H]-

505.28367

227.4

[M]+

484.30845

239.3

[M]-

484.30955

239.3

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

Deap fluoranthene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe