PubChemLite - Chembl2431869 (C20H36O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/CO)/CO)O)(CCCC2(C)C)C

InChI

InChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9-/t15-,17+,19+,20-/m1/s1

InChIKey

NNDLUXBYTPAACV-VFRSJJQYSA-N

Compound name

(Z)-2-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol

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]+	325.27373	182.0
[M+Na]+	347.25567	185.6
[M-H]-	323.25917	180.8
[M+NH4]+	342.30027	201.4
[M+K]+	363.22961	181.3
[M+H-H2O]+	307.26371	178.4
[M+HCOO]-	369.26465	190.5
[M+CH3COO]-	383.28030	204.4
[M+Na-2H]-	345.24112	182.1
[M]+	324.26590	177.4
[M]-	324.26700	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.27373

182.0

[M+Na]+

347.25567

185.6

[M-H]-

323.25917

180.8

[M+NH4]+

342.30027

201.4

[M+K]+

363.22961

181.3

[M+H-H2O]+

307.26371

178.4

[M+HCOO]-

369.26465

190.5

[M+CH3COO]-

383.28030

204.4

[M+Na-2H]-

345.24112

182.1

[M]+

324.26590

177.4

[M]-

324.26700

177.4

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

Chembl2431869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe