Heliangin (C20H26O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6+,11-7+/t13-,14+,15+,16+,17-,20+/m0/s1

InChIKey

DZTWAOVNNLDWNH-XYXZLXRDSA-N

Compound name

[(1R,2R,4R,6R,8S,9E,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-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]+	363.180216	176.7
[M+Na]+	385.162158	185.8
[M-H]-	361.165664	180.4
[M+NH4]+	380.206763	185.5
[M+K]+	401.136098	184.9
[M+H-H2O]+	345.170200	177.6
[M+HCOO]-	407.171141	187.3
[M+CH3COO]-	421.186791	214.2
[M+Na-2H]-	383.147606	175.6
[M]+	362.17239142	181.0
[M]-	362.17348858	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.180216

176.7

[M+Na]+

385.162158

185.8

[M-H]-

361.165664

180.4

[M+NH4]+

380.206763

185.5

[M+K]+

401.136098

184.9

[M+H-H2O]+

345.170200

177.6

[M+HCOO]-

407.171141

187.3

[M+CH3COO]-

421.186791

214.2

[M+Na-2H]-

383.147606

175.6

[M]+

362.17239142

181.0

[M]-

362.17348858

181.0

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

Heliangin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe