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	197.5
[M+Na]+	411.25057	204.6
[M+NH4]+	406.29517	206.7
[M+K]+	427.22451	197.9
[M-H]-	387.25407	198.8
[M+Na-2H]-	409.23602	196.4
[M]+	388.26080	198.6
[M]-	388.26190	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.26863

197.5

[M+Na]+

411.25057

204.6

[M+NH4]+

406.29517

206.7

[M+K]+

427.22451

197.9

[M-H]-

387.25407

198.8

[M+Na-2H]-

409.23602

196.4

[M]+

388.26080

198.6

[M]-

388.26190

198.6

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