PubChemLite - Helenalin (C15H18O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2

InChI

InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1

InChIKey

ZVLOPMNVFLSSAA-XEPQRQSNSA-N

Compound name

(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-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]+	263.12778	156.3
[M+Na]+	285.10972	164.5
[M-H]-	261.11322	162.8
[M+NH4]+	280.15432	177.9
[M+K]+	301.08366	163.4
[M+H-H2O]+	245.11776	154.3
[M+HCOO]-	307.11870	172.3
[M+CH3COO]-	321.13435	197.3
[M+Na-2H]-	283.09517	156.5
[M]+	262.11995	153.5
[M]-	262.12105	153.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

263.12778

156.3

[M+Na]+

285.10972

164.5

[M-H]-

261.11322

162.8

[M+NH4]+

280.15432

177.9

[M+K]+

301.08366

163.4

[M+H-H2O]+

245.11776

154.3

[M+HCOO]-

307.11870

172.3

[M+CH3COO]-

321.13435

197.3

[M+Na-2H]-

283.09517

156.5

[M]+

262.11995

153.5

[M]-

262.12105

153.5

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

Helenalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe