PubChemLite - Isoandrographolide (C20H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@@]3([C@H]2CC(O3)C4=CCOC4=O)C)(C)CO)O

InChI

InChI=1S/C20H30O5/c1-18-7-5-16(22)19(2,11-21)14(18)4-8-20(3)15(18)10-13(25-20)12-6-9-24-17(12)23/h6,13-16,21-22H,4-5,7-11H2,1-3H3/t13?,14-,15-,16+,18+,19-,20+/m0/s1

InChIKey

QTYVPMSAPQBXMM-BXTHMLGCSA-N

Compound name

4-[(3aR,5aS,6R,7R,9aR,9bS)-7-hydroxy-6-(hydroxymethyl)-3a,6,9a-trimethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-2H-furan-5-one

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]+	351.21660	181.0
[M+Na]+	373.19854	187.6
[M-H]-	349.20204	187.3
[M+NH4]+	368.24314	201.8
[M+K]+	389.17248	185.0
[M+H-H2O]+	333.20658	177.9
[M+HCOO]-	395.20752	190.2
[M+CH3COO]-	409.22317	190.8
[M+Na-2H]-	371.18399	181.6
[M]+	350.20877	178.9
[M]-	350.20987	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

181.0

[M+Na]+

373.19854

187.6

[M-H]-

349.20204

187.3

[M+NH4]+

368.24314

201.8

[M+K]+

389.17248

185.0

[M+H-H2O]+

333.20658

177.9

[M+HCOO]-

395.20752

190.2

[M+CH3COO]-

409.22317

190.8

[M+Na-2H]-

371.18399

181.6

[M]+

350.20877

178.9

[M]-

350.20987

178.9

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

Isoandrographolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe