PubChemLite - Dehydroandrographolide (C20H28O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O4/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/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5+/t15-,16+,17-,19+,20+/m1/s1

InChIKey

YIIRVUDGRKEWBV-FZOOCBFYSA-N

Compound name

(3E)-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]furan-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]+	333.20604	180.2
[M+Na]+	355.18798	188.7
[M+NH4]+	350.23258	189.4
[M+K]+	371.16192	181.1
[M-H]-	331.19148	182.8
[M+Na-2H]-	353.17343	182.9
[M]+	332.19821	182.1
[M]-	332.19931	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

180.2

[M+Na]+

355.18798

188.7

[M+NH4]+

350.23258

189.4

[M+K]+

371.16192

181.1

[M-H]-

331.19148

182.8

[M+Na-2H]-

353.17343

182.9

[M]+

332.19821

182.1

[M]-

332.19931

182.1

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

Dehydroandrographolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe