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]+	581.144236	244.1
[M+Na]+	603.126178	254.2
[M-H]-	579.129684	258.0
[M+NH4]+	598.170783	244.1
[M+K]+	619.100118	254.5
[M+H-H2O]+	563.134220	229.3
[M+HCOO]-	625.135161	258.3
[M+CH3COO]-	639.150811	251.3
[M+Na-2H]-	601.111626	244.7
[M]+	580.13641142	254.9
[M]-	580.13750858	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.144236

244.1

[M+Na]+

603.126178

254.2

[M-H]-

579.129684

258.0

[M+NH4]+

598.170783

244.1

[M+K]+

619.100118

254.5

[M+H-H2O]+

563.134220

229.3

[M+HCOO]-

625.135161

258.3

[M+CH3COO]-

639.150811

251.3

[M+Na-2H]-

601.111626

244.7

[M]+

580.13641142

254.9

[M]-

580.13750858

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