PubChemLite - Glaucocalyxin a (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C

InChI

InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1

InChIKey

UCDVIBNDYLUWFP-MJTHGBBVSA-N

Compound name

(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione

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	178.5
[M+Na]+	355.18798	186.3
[M+NH4]+	350.23258	190.4
[M+K]+	371.16192	176.9
[M-H]-	331.19148	178.5
[M+Na-2H]-	353.17343	179.1
[M]+	332.19821	179.7
[M]-	332.19931	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

178.5

[M+Na]+

355.18798

186.3

[M+NH4]+

350.23258

190.4

[M+K]+

371.16192

176.9

[M-H]-

331.19148

178.5

[M+Na-2H]-

353.17343

179.1

[M]+

332.19821

179.7

[M]-

332.19931

179.7

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

Glaucocalyxin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe