Averufin (C20H16O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@H](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/t12-,20-/m0/s1

InChIKey

RYFFZJHGQCKWMV-YUNKPMOVSA-N

Compound name

(1S,17S)-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]+	369.096876	179.3
[M+Na]+	391.078818	188.8
[M-H]-	367.082324	182.8
[M+NH4]+	386.123423	193.7
[M+K]+	407.052758	186.7
[M+H-H2O]+	351.086860	171.4
[M+HCOO]-	413.087801	185.8
[M+CH3COO]-	427.103451	188.7
[M+Na-2H]-	389.064266	186.2
[M]+	368.08905142	181.0
[M]-	368.09014858	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.096876

179.3

[M+Na]+

391.078818

188.8

[M-H]-

367.082324

182.8

[M+NH4]+

386.123423

193.7

[M+K]+

407.052758

186.7

[M+H-H2O]+

351.086860

171.4

[M+HCOO]-

413.087801

185.8

[M+CH3COO]-

427.103451

188.7

[M+Na-2H]-

389.064266

186.2

[M]+

368.08905142

181.0

[M]-

368.09014858

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