PubChemLite - Nsc92203 (C29H21NO6)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3C(=O)C2=O)O)C4=C(C5=CC=CC=C5C(=O)C4=O)O

InChI

InChI=1S/C29H21NO6/c1-30(2)16-13-11-15(12-14-16)21(22-24(31)17-7-3-5-9-19(17)26(33)28(22)35)23-25(32)18-8-4-6-10-20(18)27(34)29(23)36/h3-14,21,31-32H,1-2H3

InChIKey

OVFNZXDDJYDQDW-UHFFFAOYSA-N

Compound name

3-[[4-(dimethylamino)phenyl]-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-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]+	480.14418	213.2
[M+Na]+	502.12612	220.2
[M-H]-	478.12962	223.4
[M+NH4]+	497.17072	220.9
[M+K]+	518.10006	215.9
[M+H-H2O]+	462.13416	202.0
[M+HCOO]-	524.13510	228.3
[M+CH3COO]-	538.15075	245.6
[M+Na-2H]-	500.11157	211.9
[M]+	479.13635	214.4
[M]-	479.13745	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.14418

213.2

[M+Na]+

502.12612

220.2

[M-H]-

478.12962

223.4

[M+NH4]+

497.17072

220.9

[M+K]+

518.10006

215.9

[M+H-H2O]+

462.13416

202.0

[M+HCOO]-

524.13510

228.3

[M+CH3COO]-

538.15075

245.6

[M+Na-2H]-

500.11157

211.9

[M]+

479.13635

214.4

[M]-

479.13745

214.4

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

Nsc92203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe