PubChemLite - 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]+	335.22170	180.2
[M+Na]+	357.20364	185.6
[M-H]-	333.20714	184.7
[M+NH4]+	352.24824	198.3
[M+K]+	373.17758	181.6
[M+H-H2O]+	317.21168	175.5
[M+HCOO]-	379.21262	191.4
[M+CH3COO]-	393.22827	207.0
[M+Na-2H]-	355.18909	179.3
[M]+	334.21387	176.5
[M]-	334.21497	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

180.2

[M+Na]+

357.20364

185.6

[M-H]-

333.20714

184.7

[M+NH4]+

352.24824

198.3

[M+K]+

373.17758

181.6

[M+H-H2O]+

317.21168

175.5

[M+HCOO]-

379.21262

191.4

[M+CH3COO]-

393.22827

207.0

[M+Na-2H]-

355.18909

179.3

[M]+

334.21387

176.5

[M]-

334.21497

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