Suillusin (C19H14O8)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@]12[C@H](C3=C(O1)C=CC(=C3)O)C(=O)C(=C2C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C19H14O8/c1-26-18(25)19-14(8-2-4-11(21)12(22)6-8)16(23)17(24)15(19)10-7-9(20)3-5-13(10)27-19/h2-7,15,20-23H,1H3/t15-,19+/m1/s1

InChIKey

MWJUVQKVZFIANK-BEFAXECRSA-N

Compound name

methyl (3aR,8bS)-3-(3,4-dihydroxyphenyl)-2,7-dihydroxy-1-oxo-8bH-cyclopenta[b][1]benzofuran-3a-carboxylate

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]+	371.07616	178.9
[M+Na]+	393.05810	189.1
[M-H]-	369.06160	185.1
[M+NH4]+	388.10270	195.1
[M+K]+	409.03204	186.5
[M+H-H2O]+	353.06614	175.3
[M+HCOO]-	415.06708	194.7
[M+CH3COO]-	429.08273	208.9
[M+Na-2H]-	391.04355	180.1
[M]+	370.06833	183.9
[M]-	370.06943	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.07616

178.9

[M+Na]+

393.05810

189.1

[M-H]-

369.06160

185.1

[M+NH4]+

388.10270

195.1

[M+K]+

409.03204

186.5

[M+H-H2O]+

353.06614

175.3

[M+HCOO]-

415.06708

194.7

[M+CH3COO]-

429.08273

208.9

[M+Na-2H]-

391.04355

180.1

[M]+

370.06833

183.9

[M]-

370.06943

183.9

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

Suillusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe