PubChemLite - 16-hcdo (C20H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@@H](C1(C)CCC3=CC(=O)O[C@H]3O)CCC=C2C)C

InChI

InChI=1S/C20H30O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,12,14,16,18,22H,5,7-11H2,1-4H3/t14-,16+,18-,19+,20?/m1/s1

InChIKey

LVSCWEDTMWAASP-AQEMGIOASA-N

Compound name

(2R)-3-[2-[(2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one

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]+	319.22676	176.1
[M+Na]+	341.20870	182.9
[M-H]-	317.21220	182.5
[M+NH4]+	336.25330	195.9
[M+K]+	357.18264	179.5
[M+H-H2O]+	301.21674	171.0
[M+HCOO]-	363.21768	190.0
[M+CH3COO]-	377.23333	207.4
[M+Na-2H]-	339.19415	176.3
[M]+	318.21893	174.8
[M]-	318.22003	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

176.1

[M+Na]+

341.20870

182.9

[M-H]-

317.21220

182.5

[M+NH4]+

336.25330

195.9

[M+K]+

357.18264

179.5

[M+H-H2O]+

301.21674

171.0

[M+HCOO]-

363.21768

190.0

[M+CH3COO]-

377.23333

207.4

[M+Na-2H]-

339.19415

176.3

[M]+

318.21893

174.8

[M]-

318.22003

174.8

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

16-hcdo

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe