PubChemLite - 9,10-anthracenedione, 1,4,5,8-tetrakis((3-(dimethylamino)propyl)amino)- (C34H56N8O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC1=C2C(=C(C=C1)NCCCN(C)C)C(=O)C3=C(C=CC(=C3C2=O)NCCCN(C)C)NCCCN(C)C

InChI

InChI=1S/C34H56N8O2/c1-39(2)21-9-17-35-25-13-14-26(36-18-10-22-40(3)4)30-29(25)33(43)31-27(37-19-11-23-41(5)6)15-16-28(32(31)34(30)44)38-20-12-24-42(7)8/h13-16,35-38H,9-12,17-24H2,1-8H3

InChIKey

RBAWVULCSVFQMA-UHFFFAOYSA-N

Compound name

1,4,5,8-tetrakis[3-(dimethylamino)propylamino]anthracene-9,10-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]+	609.45992	256.5
[M+Na]+	631.44186	254.2
[M-H]-	607.44536	263.8
[M+NH4]+	626.48646	261.2
[M+K]+	647.41580	254.4
[M+H-H2O]+	591.44990	243.8
[M+HCOO]-	653.45084	280.0
[M+CH3COO]-	667.46649	304.3
[M+Na-2H]-	629.42731	253.9
[M]+	608.45209	263.8
[M]-	608.45319	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.45992

256.5

[M+Na]+

631.44186

254.2

[M-H]-

607.44536

263.8

[M+NH4]+

626.48646

261.2

[M+K]+

647.41580

254.4

[M+H-H2O]+

591.44990

243.8

[M+HCOO]-

653.45084

280.0

[M+CH3COO]-

667.46649

304.3

[M+Na-2H]-

629.42731

253.9

[M]+

608.45209

263.8

[M]-

608.45319

263.8

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

9,10-anthracenedione, 1,4,5,8-tetrakis((3-(dimethylamino)propyl)amino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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