PubChemLite - Nsc682613 (C44H26O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C2=C(C3=C(C=C(C=C3)O)OC2=O)O)C4=C(C5=C(C=C(C=C5)O)OC4=O)O)C(C6=C(C7=C(C=C(C=C7)O)OC6=O)O)C8=C(C9=C(C=C(C=C9)O)OC8=O)O

InChI

InChI=1S/C44H26O16/c45-19-5-9-23-27(13-19)57-41(53)33(37(23)49)31(34-38(50)24-10-6-20(46)14-28(24)58-42(34)54)17-1-2-18(4-3-17)32(35-39(51)25-11-7-21(47)15-29(25)59-43(35)55)36-40(52)26-12-8-22(48)16-30(26)60-44(36)56/h1-16,31-32,45-52H

InChIKey

ONHNUQYOYCJHED-UHFFFAOYSA-N

Compound name

3-[[4-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-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]+	811.12938	263.3
[M+Na]+	833.11132	274.0
[M-H]-	809.11482	268.0
[M+NH4]+	828.15592	270.0
[M+K]+	849.08526	264.5
[M+H-H2O]+	793.11936	257.3
[M+HCOO]-	855.12030	271.2
[M+CH3COO]-	869.13595	274.1
[M+Na-2H]-	831.09677	286.6
[M]+	810.12155	301.3
[M]-	810.12265	301.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.12938

263.3

[M+Na]+

833.11132

274.0

[M-H]-

809.11482

268.0

[M+NH4]+

828.15592

270.0

[M+K]+

849.08526

264.5

[M+H-H2O]+

793.11936

257.3

[M+HCOO]-

855.12030

271.2

[M+CH3COO]-

869.13595

274.1

[M+Na-2H]-

831.09677

286.6

[M]+

810.12155

301.3

[M]-

810.12265

301.3

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

Nsc682613

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe