PubChemLite - 1,9-dideoxyforskolin (C22H34O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O

InChI

InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1

InChIKey

ZKZMDXUDDJYAIB-SUCLLAFCSA-N

Compound name

[(3R,4aS,5S,6S,6aS,10aS,10bR)-3-ethenyl-6-hydroxy-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]+	379.24791	182.8
[M+Na]+	401.22985	189.9
[M-H]-	377.23335	186.3
[M+NH4]+	396.27445	203.2
[M+K]+	417.20379	188.3
[M+H-H2O]+	361.23789	178.7
[M+HCOO]-	423.23883	190.0
[M+CH3COO]-	437.25448	220.6
[M+Na-2H]-	399.21530	185.4
[M]+	378.24008	182.5
[M]-	378.24118	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.24791

182.8

[M+Na]+

401.22985

189.9

[M-H]-

377.23335

186.3

[M+NH4]+

396.27445

203.2

[M+K]+

417.20379

188.3

[M+H-H2O]+

361.23789

178.7

[M+HCOO]-

423.23883

190.0

[M+CH3COO]-

437.25448

220.6

[M+Na-2H]-

399.21530

185.4

[M]+

378.24008

182.5

[M]-

378.24118

182.5

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

1,9-dideoxyforskolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe