14-deoxyandrographolide (C20H30O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)(C)CO)O

InChI

InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1

InChIKey

GVRNTWSGBWPJGS-YSDSKTICSA-N

Compound name

4-[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]ethyl]-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]+	335.221696	180.2
[M+Na]+	357.203638	185.6
[M-H]-	333.207144	184.7
[M+NH4]+	352.248243	198.3
[M+K]+	373.177578	181.6
[M+H-H2O]+	317.211680	175.5
[M+HCOO]-	379.212621	191.4
[M+CH3COO]-	393.228271	207.0
[M+Na-2H]-	355.189086	179.3
[M]+	334.21387142	176.5
[M]-	334.21496858	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

180.2

[M+Na]+

357.203638

185.6

[M-H]-

333.207144

184.7

[M+NH4]+

352.248243

198.3

[M+K]+

373.177578

181.6

[M+H-H2O]+

317.211680

175.5

[M+HCOO]-

379.212621

191.4

[M+CH3COO]-

393.228271

207.0

[M+Na-2H]-

355.189086

179.3

[M]+

334.21387142

176.5

[M]-

334.21496858

176.5

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

14-deoxyandrographolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe