Argophyllone b (C20H26O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2([C@H](O2)CC(=O)[C@@H](C[C@@H]3[C@@H]1C(=C)C(=O)O3)CO)C

InChI

InChI=1S/C20H26O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12,14-17,21H,3,6-9H2,1-2,4H3/b10-5-/t12-,14+,15+,16+,17-,20+/m0/s1

InChIKey

SABWSNQUHUSJLI-PMNMUVNTSA-N

Compound name

[(1S,2R,4R,6R,9S,11R)-9-(hydroxymethyl)-4-methyl-14-methylidene-8,13-dioxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate

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]+	379.175126	179.7
[M+Na]+	401.157068	187.9
[M-H]-	377.160574	182.9
[M+NH4]+	396.201673	187.6
[M+K]+	417.131008	186.9
[M+H-H2O]+	361.165110	180.8
[M+HCOO]-	423.166051	189.0
[M+CH3COO]-	437.181701	216.2
[M+Na-2H]-	399.142516	178.0
[M]+	378.16730142	183.4
[M]-	378.16839858	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

179.7

[M+Na]+

401.157068

187.9

[M-H]-

377.160574

182.9

[M+NH4]+

396.201673

187.6

[M+K]+

417.131008

186.9

[M+H-H2O]+

361.165110

180.8

[M+HCOO]-

423.166051

189.0

[M+CH3COO]-

437.181701

216.2

[M+Na-2H]-

399.142516

178.0

[M]+

378.16730142

183.4

[M]-

378.16839858

183.4

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

Argophyllone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe