PubChemLite - Benzamide, n-(9,10-dihydro-4,5,8-tris((4-methylphenyl)amino)-9,10-dioxo-1-anthracenyl)-4-nitro- (C42H33N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=CC=C(C=C4)C)C(=O)C5=C(C=CC(=C5C3=O)NC6=CC=C(C=C6)C)NC(=O)C7=CC=C(C=C7)[N+](=O)[O-]

InChI

InChI=1S/C42H33N5O5/c1-24-4-12-28(13-5-24)43-32-20-21-33(44-29-14-6-25(2)7-15-29)37-36(32)40(48)38-34(45-30-16-8-26(3)9-17-30)22-23-35(39(38)41(37)49)46-42(50)27-10-18-31(19-11-27)47(51)52/h4-23,43-45H,1-3H3,(H,46,50)

InChIKey

DKSYKFVYMNFBEZ-UHFFFAOYSA-N

Compound name

4-nitro-N-[4,5,8-tris(4-methylanilino)-9,10-dioxoanthracen-1-yl]benzamide

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]+	688.25545	262.4
[M+Na]+	710.23739	261.9
[M-H]-	686.24089	276.7
[M+NH4]+	705.28199	258.5
[M+K]+	726.21133	253.0
[M+H-H2O]+	670.24543	249.3
[M+HCOO]-	732.24637	279.9
[M+CH3COO]-	746.26202	285.9
[M+Na-2H]-	708.22284	264.9
[M]+	687.24762	259.2
[M]-	687.24872	259.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.25545

262.4

[M+Na]+

710.23739

261.9

[M-H]-

686.24089

276.7

[M+NH4]+

705.28199

258.5

[M+K]+

726.21133

253.0

[M+H-H2O]+

670.24543

249.3

[M+HCOO]-

732.24637

279.9

[M+CH3COO]-

746.26202

285.9

[M+Na-2H]-

708.22284

264.9

[M]+

687.24762

259.2

[M]-

687.24872

259.2

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

Benzamide, n-(9,10-dihydro-4,5,8-tris((4-methylphenyl)amino)-9,10-dioxo-1-anthracenyl)-4-nitro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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