PubChemLite - Nsc125296 (C29H18O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H18O6/c30-24-17-10-4-6-12-19(17)26(32)28(34)22(24)21(15-14-16-8-2-1-3-9-16)23-25(31)18-11-5-7-13-20(18)27(33)29(23)35/h1-15,21,30-31H/b15-14+

InChIKey

AJTSSDOETDCACS-CCEZHUSRSA-N

Compound name

4-hydroxy-3-[(E)-1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-phenylprop-2-enyl]naphthalene-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]+	463.11763	209.6
[M+Na]+	485.09957	217.1
[M-H]-	461.10307	218.4
[M+NH4]+	480.14417	217.6
[M+K]+	501.07351	210.3
[M+H-H2O]+	445.10761	198.6
[M+HCOO]-	507.10855	223.6
[M+CH3COO]-	521.12420	217.3
[M+Na-2H]-	483.08502	208.9
[M]+	462.10980	209.0
[M]-	462.11090	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.11763

209.6

[M+Na]+

485.09957

217.1

[M-H]-

461.10307

218.4

[M+NH4]+

480.14417

217.6

[M+K]+

501.07351

210.3

[M+H-H2O]+

445.10761

198.6

[M+HCOO]-

507.10855

223.6

[M+CH3COO]-

521.12420

217.3

[M+Na-2H]-

483.08502

208.9

[M]+

462.10980

209.0

[M]-

462.11090

209.0

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

Nsc125296

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe