PubChemLite - Ent-18-dihydroxyatis-16-ene-3,14-dione (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(=O)[C@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3=O)O)C(=C)C4)(C)CO

InChI

InChI=1S/C20H28O4/c1-11-9-20-7-4-13-18(2,6-5-15(22)19(13,3)10-21)14(20)8-12(11)16(23)17(20)24/h12-14,16,21,23H,1,4-10H2,2-3H3/t12-,13-,14-,16+,18+,19+,20-/m0/s1

InChIKey

KNDILSYJEZUPHC-MOXYVQQRSA-N

Compound name

(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-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	177.6
[M+Na]+	355.18798	182.2
[M-H]-	331.19148	173.9
[M+NH4]+	350.23258	201.0
[M+K]+	371.16192	176.3
[M+H-H2O]+	315.19602	170.4
[M+HCOO]-	377.19696	177.5
[M+CH3COO]-	391.21261	184.2
[M+Na-2H]-	353.17343	182.9
[M]+	332.19821	174.3
[M]-	332.19931	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

177.6

[M+Na]+

355.18798

182.2

[M-H]-

331.19148

173.9

[M+NH4]+

350.23258

201.0

[M+K]+

371.16192

176.3

[M+H-H2O]+

315.19602

170.4

[M+HCOO]-

377.19696

177.5

[M+CH3COO]-

391.21261

184.2

[M+Na-2H]-

353.17343

182.9

[M]+

332.19821

174.3

[M]-

332.19931

174.3

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

Ent-18-dihydroxyatis-16-ene-3,14-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe