PubChemLite - Sinaticin (C24H18O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@H]2[C@@H](OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O

InChI

InChI=1S/C24H18O8/c25-11-22-24(12-1-4-14(26)5-2-12)32-18-6-3-13(7-20(18)31-22)19-10-17(29)23-16(28)8-15(27)9-21(23)30-19/h1-10,22,24-28H,11H2/t22-,24-/m0/s1

InChIKey

QGMULYBZWIWTIF-UPVQGACJSA-N

Compound name

5,7-dihydroxy-2-[(2S,3S)-3-(hydroxymethyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]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]+	435.10744	202.5
[M+Na]+	457.08938	211.1
[M-H]-	433.09288	211.9
[M+NH4]+	452.13398	207.0
[M+K]+	473.06332	210.1
[M+H-H2O]+	417.09742	192.1
[M+HCOO]-	479.09836	213.2
[M+CH3COO]-	493.11401	211.0
[M+Na-2H]-	455.07483	206.1
[M]+	434.09961	205.7
[M]-	434.10071	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.10744

202.5

[M+Na]+

457.08938

211.1

[M-H]-

433.09288

211.9

[M+NH4]+

452.13398

207.0

[M+K]+

473.06332

210.1

[M+H-H2O]+

417.09742

192.1

[M+HCOO]-

479.09836

213.2

[M+CH3COO]-

493.11401

211.0

[M+Na-2H]-

455.07483

206.1

[M]+

434.09961

205.7

[M]-

434.10071

205.7

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

Sinaticin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe