PubChemLite - Diospyrone (C42H26O12)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)OC(=O)C(=C2O)C3=C(C(=O)C4=C(C(=CC(=C4C3=O)O)C)C5=C(C(=O)C6=C(C5=O)C(=CC=C6)O)C)C7=C(C8=C(C=CC=C8OC7=O)C)O

InChI

InChI=1S/C42H26O12/c1-15-8-5-12-22-24(15)36(46)33(41(51)53-22)31-32(34-37(47)25-16(2)9-6-13-23(25)54-42(34)52)40(50)30-26(17(3)14-21(44)29(30)39(31)49)27-18(4)35(45)19-10-7-11-20(43)28(19)38(27)48/h5-14,43-44,46-47H,1-4H3

InChIKey

UDHCJQLFFYNMNT-UHFFFAOYSA-N

Compound name

8-hydroxy-5-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2,3-bis(4-hydroxy-5-methyl-2-oxochromen-3-yl)-6-methylnaphthalene-1,4-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]+	723.14974	257.0
[M+Na]+	745.13168	268.3
[M-H]-	721.13518	259.4
[M+NH4]+	740.17628	262.7
[M+K]+	761.10562	255.1
[M+H-H2O]+	705.13972	248.7
[M+HCOO]-	767.14066	264.2
[M+CH3COO]-	781.15631	267.5
[M+Na-2H]-	743.11713	279.2
[M]+	722.14191	287.1
[M]-	722.14301	287.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.14974

257.0

[M+Na]+

745.13168

268.3

[M-H]-

721.13518

259.4

[M+NH4]+

740.17628

262.7

[M+K]+

761.10562

255.1

[M+H-H2O]+

705.13972

248.7

[M+HCOO]-

767.14066

264.2

[M+CH3COO]-

781.15631

267.5

[M+Na-2H]-

743.11713

279.2

[M]+

722.14191

287.1

[M]-

722.14301

287.1

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

Diospyrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe