PubChemLite - Sciadopitysin (C33H24O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC

InChI

InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3

InChIKey

YCXRBCHEOFVYEN-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-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]+	581.14424	244.1
[M+Na]+	603.12618	254.2
[M-H]-	579.12968	258.0
[M+NH4]+	598.17078	244.1
[M+K]+	619.10012	254.5
[M+H-H2O]+	563.13422	229.3
[M+HCOO]-	625.13516	258.3
[M+CH3COO]-	639.15081	251.3
[M+Na-2H]-	601.11163	244.7
[M]+	580.13641	254.9
[M]-	580.13751	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.14424

244.1

[M+Na]+

603.12618

254.2

[M-H]-

579.12968

258.0

[M+NH4]+

598.17078

244.1

[M+K]+

619.10012

254.5

[M+H-H2O]+

563.13422

229.3

[M+HCOO]-

625.13516

258.3

[M+CH3COO]-

639.15081

251.3

[M+Na-2H]-

601.11163

244.7

[M]+

580.13641

254.9

[M]-

580.13751

254.9

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

Sciadopitysin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe