CID 101243415

Isoandrographolide

Structural Information

Molecular Formula
C20H30O5
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

compound 2d structure
1
Annotation Hits

1029
References

0
Patents

350.20932 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21660 180.1
[M+Na]+ 373.19854 187.3
[M+NH4]+ 368.24314 191.4
[M+K]+ 389.17248 181.4
[M-H]- 349.20204 184.0
[M+Na-2H]- 371.18399 182.3
[M]+ 350.20877 182.4
[M]- 350.20987 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.