PubChemLite - 9-deoxyforskolin (C22H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O

InChI

InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1

InChIKey

SUZLHDUTVMZSEV-WESICCPUSA-N

Compound name

[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-3-ethenyl-6,10-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate

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]+	395.24281	185.3
[M+Na]+	417.22475	192.7
[M-H]-	393.22825	187.6
[M+NH4]+	412.26935	204.6
[M+K]+	433.19869	191.2
[M+H-H2O]+	377.23279	182.1
[M+HCOO]-	439.23373	191.0
[M+CH3COO]-	453.24938	222.2
[M+Na-2H]-	415.21020	187.5
[M]+	394.23498	185.4
[M]-	394.23608	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.24281

185.3

[M+Na]+

417.22475

192.7

[M-H]-

393.22825

187.6

[M+NH4]+

412.26935

204.6

[M+K]+

433.19869

191.2

[M+H-H2O]+

377.23279

182.1

[M+HCOO]-

439.23373

191.0

[M+CH3COO]-

453.24938

222.2

[M+Na-2H]-

415.21020

187.5

[M]+

394.23498

185.4

[M]-

394.23608

185.4

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

9-deoxyforskolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe