PubChemLite - 3076-87-7 (C30H22N2O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NC(=O)C5=CC=C(C=C5)OC

InChI

InChI=1S/C30H22N2O8/c1-39-17-7-3-15(4-8-17)29(37)31-19-11-13-21(33)25-23(19)27(35)26-22(34)14-12-20(24(26)28(25)36)32-30(38)16-5-9-18(40-2)10-6-16/h3-14,33-34H,1-2H3,(H,31,37)(H,32,38)

InChIKey

CWTAJVLVXTWHMD-UHFFFAOYSA-N

Compound name

N-[4,8-dihydroxy-5-[(4-methoxybenzoyl)amino]-9,10-dioxoanthracen-1-yl]-4-methoxybenzamide

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]+	539.14491	224.7
[M+Na]+	561.12685	229.9
[M-H]-	537.13035	233.6
[M+NH4]+	556.17145	228.7
[M+K]+	577.10079	227.4
[M+H-H2O]+	521.13489	212.8
[M+HCOO]-	583.13583	240.5
[M+CH3COO]-	597.15148	255.3
[M+Na-2H]-	559.11230	225.0
[M]+	538.13708	227.9
[M]-	538.13818	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.14491

224.7

[M+Na]+

561.12685

229.9

[M-H]-

537.13035

233.6

[M+NH4]+

556.17145

228.7

[M+K]+

577.10079

227.4

[M+H-H2O]+

521.13489

212.8

[M+HCOO]-

583.13583

240.5

[M+CH3COO]-

597.15148

255.3

[M+Na-2H]-

559.11230

225.0

[M]+

538.13708

227.9

[M]-

538.13818

227.9

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

3076-87-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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