PubChemLite - Chembl187564 (C25H18N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)C2=C(C3=C(C=CC(=N3)/C=C/C4=CC(=C(C=C4)O)O)C=C2)O)[N+](=O)[O-]

InChI

InChI=1S/C25H18N2O6/c1-14-12-17(6-10-20(14)27(32)33)24(30)19-9-5-16-4-8-18(26-23(16)25(19)31)7-2-15-3-11-21(28)22(29)13-15/h2-13,28-29,31H,1H3/b7-2+

InChIKey

CIMPSTYPBQXKGE-FARCUNLSSA-N

Compound name

[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8-hydroxyquinolin-7-yl]-(3-methyl-4-nitrophenyl)methanone

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]+	443.12378	204.4
[M+Na]+	465.10572	210.1
[M-H]-	441.10922	210.4
[M+NH4]+	460.15032	209.6
[M+K]+	481.07966	199.7
[M+H-H2O]+	425.11376	198.0
[M+HCOO]-	487.11470	220.4
[M+CH3COO]-	501.13035	221.4
[M+Na-2H]-	463.09117	207.1
[M]+	442.11595	203.0
[M]-	442.11705	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.12378

204.4

[M+Na]+

465.10572

210.1

[M-H]-

441.10922

210.4

[M+NH4]+

460.15032

209.6

[M+K]+

481.07966

199.7

[M+H-H2O]+

425.11376

198.0

[M+HCOO]-

487.11470

220.4

[M+CH3COO]-

501.13035

221.4

[M+Na-2H]-

463.09117

207.1

[M]+

442.11595

203.0

[M]-

442.11705

203.0

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

Chembl187564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe