PubChemLite - Nsc158393 (C44H26O12)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=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/C44H26O12/c45-37-23-9-1-5-13-27(23)53-41(49)33(37)31(34-38(46)24-10-2-6-14-28(24)54-42(34)50)21-17-19-22(20-18-21)32(35-39(47)25-11-3-7-15-29(25)55-43(35)51)36-40(48)26-12-4-8-16-30(26)56-44(36)52/h1-20,31-32,45-48H

InChIKey

BXKKDJUEVYKLOT-UHFFFAOYSA-N

Compound name

3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-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]+	747.14974	254.6
[M+Na]+	769.13168	265.0
[M-H]-	745.13518	258.9
[M+NH4]+	764.17628	261.1
[M+K]+	785.10562	255.2
[M+H-H2O]+	729.13972	246.4
[M+HCOO]-	791.14066	262.4
[M+CH3COO]-	805.15631	265.6
[M+Na-2H]-	767.11713	276.6
[M]+	746.14191	293.3
[M]-	746.14301	293.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.14974

254.6

[M+Na]+

769.13168

265.0

[M-H]-

745.13518

258.9

[M+NH4]+

764.17628

261.1

[M+K]+

785.10562

255.2

[M+H-H2O]+

729.13972

246.4

[M+HCOO]-

791.14066

262.4

[M+CH3COO]-

805.15631

265.6

[M+Na-2H]-

767.11713

276.6

[M]+

746.14191

293.3

[M]-

746.14301

293.3

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

Nsc158393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe