PubChemLite - (+/-)-averufin (C20H16O7)

Structural Information

Molecular Formula

SMILES

CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O

InChI

InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3

InChIKey

RYFFZJHGQCKWMV-UHFFFAOYSA-N

Compound name

3,7,9-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-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]+	369.09688	179.3
[M+Na]+	391.07882	188.8
[M-H]-	367.08232	182.8
[M+NH4]+	386.12342	193.7
[M+K]+	407.05276	186.7
[M+H-H2O]+	351.08686	171.4
[M+HCOO]-	413.08780	185.8
[M+CH3COO]-	427.10345	188.7
[M+Na-2H]-	389.06427	186.2
[M]+	368.08905	181.0
[M]-	368.09015	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.09688

179.3

[M+Na]+

391.07882

188.8

[M-H]-

367.08232

182.8

[M+NH4]+

386.12342

193.7

[M+K]+

407.05276

186.7

[M+H-H2O]+

351.08686

171.4

[M+HCOO]-

413.08780

185.8

[M+CH3COO]-

427.10345

188.7

[M+Na-2H]-

389.06427

186.2

[M]+

368.08905

181.0

[M]-

368.09015

181.0

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

(+/-)-averufin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe