PubChemLite - Dtxsid20883498 (C43H23N3O7)

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=CC6=C(C=C5)NC7=C(C6=O)C=CC8=C7C(=O)C9=CC=CC=C9C8=O

InChI

InChI=1S/C43H23N3O7/c47-37-23-10-4-5-11-24(23)39(49)35-27(37)17-18-28-36(35)44-30-19-16-22(20-29(30)38(28)48)43(53)46-32-15-7-13-26-34(32)41(51)25-12-6-14-31(33(25)40(26)50)45-42(52)21-8-2-1-3-9-21/h1-20H,(H,44,48)(H,45,52)(H,46,53)

InChIKey

RBKKSNZUCBLXGH-UHFFFAOYSA-N

Compound name

N-(5-benzamido-9,10-dioxoanthracen-1-yl)-5,8,14-trioxo-13H-anthra[1,2-b]quinoline-10-carboxamide

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]+	694.16088	252.8
[M+Na]+	716.14282	257.0
[M-H]-	692.14632	262.6
[M+NH4]+	711.18742	251.3
[M+K]+	732.11676	252.2
[M+H-H2O]+	676.15086	234.7
[M+HCOO]-	738.15180	260.0
[M+CH3COO]-	752.16745	254.7
[M+Na-2H]-	714.12827	256.3
[M]+	693.15305	252.4
[M]-	693.15415	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.16088

252.8

[M+Na]+

716.14282

257.0

[M-H]-

692.14632

262.6

[M+NH4]+

711.18742

251.3

[M+K]+

732.11676

252.2

[M+H-H2O]+

676.15086

234.7

[M+HCOO]-

738.15180

260.0

[M+CH3COO]-

752.16745

254.7

[M+Na-2H]-

714.12827

256.3

[M]+

693.15305

252.4

[M]-

693.15415

252.4

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

Dtxsid20883498

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe