PubChemLite - 3,3',3"""",3'''-isophthalalidenetetrakis[4-hydroxycoumarin (C44H28O12)

Structural Information

Molecular Formula

SMILES

C1CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=CC(=C3)C(C4=C(C5=CC=CC=C5OC4=O)O)C6=C(C7=CC=CC=C7OC6=O)O)C8=C(C9=CC=CC=C9OC8=O)O)O

InChI

InChI=1S/C44H28O12/c45-37-23-12-1-5-16-27(23)53-41(49)33(37)31(34-38(46)24-13-2-6-17-28(24)54-42(34)50)21-10-9-11-22(20-21)32(35-39(47)25-14-3-7-18-29(25)55-43(35)51)36-40(48)26-15-4-8-19-30(26)56-44(36)52/h1-3,5-7,9-20,31-32,45-48H,4,8H2

InChIKey

VCHOIPVSQBHEJB-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[3-[(4-hydroxy-2-oxochromen-3-yl)-(4-hydroxy-2-oxo-6,7-dihydrochromen-3-yl)methyl]phenyl]methyl]chromen-2-one

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]+	749.16538	255.8
[M+Na]+	771.14732	265.6
[M-H]-	747.15082	259.5
[M+NH4]+	766.19192	261.9
[M+K]+	787.12126	256.3
[M+H-H2O]+	731.15536	247.5
[M+HCOO]-	793.15630	263.3
[M+CH3COO]-	807.17195	266.4
[M+Na-2H]-	769.13277	277.9
[M]+	748.15755	293.2
[M]-	748.15865	293.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.16538

255.8

[M+Na]+

771.14732

265.6

[M-H]-

747.15082

259.5

[M+NH4]+

766.19192

261.9

[M+K]+

787.12126

256.3

[M+H-H2O]+

731.15536

247.5

[M+HCOO]-

793.15630

263.3

[M+CH3COO]-

807.17195

266.4

[M+Na-2H]-

769.13277

277.9

[M]+

748.15755

293.2

[M]-

748.15865

293.2

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

3,3',3"""",3'''-isophthalalidenetetrakis[4-hydroxycoumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe