PubChemLite - Anabiol (C24H36O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4OC(=O)CC)C

InChI

InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,21-,24-/m0/s1

InChIKey

JFAXVZXNIGIDDA-KDWXAGHCSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17S)-13-methyl-17-propanoyloxy-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate

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]+	389.26863	198.2
[M+Na]+	411.25057	200.0
[M-H]-	387.25407	201.3
[M+NH4]+	406.29517	216.0
[M+K]+	427.22451	195.8
[M+H-H2O]+	371.25861	191.4
[M+HCOO]-	433.25955	206.0
[M+CH3COO]-	447.27520	223.0
[M+Na-2H]-	409.23602	194.0
[M]+	388.26080	194.5
[M]-	388.26190	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

198.2

[M+Na]+

411.25057

200.0

[M-H]-

387.25407

201.3

[M+NH4]+

406.29517

216.0

[M+K]+

427.22451

195.8

[M+H-H2O]+

371.25861

191.4

[M+HCOO]-

433.25955

206.0

[M+CH3COO]-

447.27520

223.0

[M+Na-2H]-

409.23602

194.0

[M]+

388.26080

194.5

[M]-

388.26190

194.5

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

Anabiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe