PubChemLite - 20-deoxyingenol (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)C

InChI

InChI=1S/C20H28O4/c1-9-6-12-14-13(18(14,4)5)7-11(3)19(17(12)23)8-10(2)16(22)20(19,24)15(9)21/h6,8,11-16,21-22,24H,7H2,1-5H3/t11-,12+,13-,14+,15-,16+,19+,20+/m1/s1

InChIKey

FOSYZKSOJUQLTD-NHPMXQBPSA-N

Compound name

(1S,4S,5S,6R,9S,10R,12R,14R)-4,5,6-trihydroxy-3,7,11,11,14-pentamethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-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	171.2
[M+Na]+	355.18798	181.5
[M-H]-	331.19148	177.1
[M+NH4]+	350.23258	186.7
[M+K]+	371.16192	177.5
[M+H-H2O]+	315.19602	171.1
[M+HCOO]-	377.19696	179.8
[M+CH3COO]-	391.21261	180.1
[M+Na-2H]-	353.17343	172.8
[M]+	332.19821	171.5
[M]-	332.19931	171.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

171.2

[M+Na]+

355.18798

181.5

[M-H]-

331.19148

177.1

[M+NH4]+

350.23258

186.7

[M+K]+

371.16192

177.5

[M+H-H2O]+

315.19602

171.1

[M+HCOO]-

377.19696

179.8

[M+CH3COO]-

391.21261

180.1

[M+Na-2H]-

353.17343

172.8

[M]+

332.19821

171.5

[M]-

332.19931

171.5

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

20-deoxyingenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe