PubChemLite - Dolabelladienol a (C23H38O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]\1CC[C@@H](CC[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)OC(=O)C)OC(=O)C)O

InChI

InChI=1S/C23H38O5/c1-15-7-8-18(26)9-10-20(27-16(2)24)21-19(22(4,5)28-17(3)25)12-14-23(21,6)13-11-15/h11,13,15,18-21,26H,7-10,12,14H2,1-6H3/b13-11+/t15-,18+,19-,20+,21-,23+/m1/s1

InChIKey

FDEGGNSQDXLNGS-QJGAOOQKSA-N

Compound name

[(1R,3aR,4E,6R,9S,12S,12aS)-1-(2-acetyloxypropan-2-yl)-9-hydroxy-3a,6-dimethyl-2,3,6,7,8,9,10,11,12,12a-decahydro-1H-cyclopenta[11]annulen-12-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]+	395.27918	194.6
[M+Na]+	417.26112	197.7
[M-H]-	393.26462	194.3
[M+NH4]+	412.30572	207.8
[M+K]+	433.23506	196.6
[M+H-H2O]+	377.26916	194.1
[M+HCOO]-	439.27010	204.8
[M+CH3COO]-	453.28575	216.2
[M+Na-2H]-	415.24657	190.2
[M]+	394.27135	191.8
[M]-	394.27245	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.27918

194.6

[M+Na]+

417.26112

197.7

[M-H]-

393.26462

194.3

[M+NH4]+

412.30572

207.8

[M+K]+

433.23506

196.6

[M+H-H2O]+

377.26916

194.1

[M+HCOO]-

439.27010

204.8

[M+CH3COO]-

453.28575

216.2

[M+Na-2H]-

415.24657

190.2

[M]+

394.27135

191.8

[M]-

394.27245

191.8

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

Dolabelladienol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe