PubChemLite - 1,4-benzenedicarboxamide, n1,n4-bis(5-(benzoylamino)-9,10-dihydro-9,10-dioxo-1-anthracenyl)- (C50H30N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC(=O)C5=CC=C(C=C5)C(=O)NC6=CC=CC7=C6C(=O)C8=C(C7=O)C(=CC=C8)NC(=O)C9=CC=CC=C9

InChI

InChI=1S/C50H30N4O8/c55-43-33-17-9-21-37(41(33)45(57)31-15-7-19-35(39(31)43)51-47(59)27-11-3-1-4-12-27)53-49(61)29-23-25-30(26-24-29)50(62)54-38-22-10-18-34-42(38)46(58)32-16-8-20-36(40(32)44(34)56)52-48(60)28-13-5-2-6-14-28/h1-26H,(H,51,59)(H,52,60)(H,53,61)(H,54,62)

InChIKey

KGZMABLDPNAGFQ-UHFFFAOYSA-N

Compound name

1-N,4-N-bis(5-benzamido-9,10-dioxoanthracen-1-yl)benzene-1,4-dicarboxamide

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]+	815.21364	271.1
[M+Na]+	837.19558	280.8
[M-H]-	813.19908	275.4
[M+NH4]+	832.24018	277.1
[M+K]+	853.16952	270.7
[M+H-H2O]+	797.20362	252.2
[M+HCOO]-	859.20456	278.0
[M+CH3COO]-	873.22021	280.7
[M+Na-2H]-	835.18103	298.0
[M]+	814.20581	314.8
[M]-	814.20691	314.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

815.21364

271.1

[M+Na]+

837.19558

280.8

[M-H]-

813.19908

275.4

[M+NH4]+

832.24018

277.1

[M+K]+

853.16952

270.7

[M+H-H2O]+

797.20362

252.2

[M+HCOO]-

859.20456

278.0

[M+CH3COO]-

873.22021

280.7

[M+Na-2H]-

835.18103

298.0

[M]+

814.20581

314.8

[M]-

814.20691

314.8

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

1,4-benzenedicarboxamide, n1,n4-bis(5-(benzoylamino)-9,10-dihydro-9,10-dioxo-1-anthracenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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