PubChemLite - Andrographolide (C20H30O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O

InChI

InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1

InChIKey

BOJKULTULYSRAS-OTESTREVSA-N

Compound name

(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-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	183.3
[M+Na]+	373.19854	188.4
[M-H]-	349.20204	186.4
[M+NH4]+	368.24314	200.2
[M+K]+	389.17248	183.9
[M+H-H2O]+	333.20658	179.5
[M+HCOO]-	395.20752	191.8
[M+CH3COO]-	409.22317	207.7
[M+Na-2H]-	371.18399	181.0
[M]+	350.20877	177.6
[M]-	350.20987	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.21660

183.3

[M+Na]+

373.19854

188.4

[M-H]-

349.20204

186.4

[M+NH4]+

368.24314

200.2

[M+K]+

389.17248

183.9

[M+H-H2O]+

333.20658

179.5

[M+HCOO]-

395.20752

191.8

[M+CH3COO]-

409.22317

207.7

[M+Na-2H]-

371.18399

181.0

[M]+

350.20877

177.6

[M]-

350.20987

177.6

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

Andrographolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe