PubChemLite - (1r,4ar,5r)-5-(6-hydroxy-4-methyl-6-oxo-hexyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid (C21H34O4)

Structural Information

Molecular Formula

SMILES

CC(CCC[C@@H]1C(=C)CCC2[C@@]1(CCC[C@@]2(C)C(=O)O)C)CC(=O)O

InChI

InChI=1S/C21H34O4/c1-14(13-18(22)23)7-5-8-16-15(2)9-10-17-20(16,3)11-6-12-21(17,4)19(24)25/h14,16-17H,2,5-13H2,1,3-4H3,(H,22,23)(H,24,25)/t14?,16-,17?,20-,21-/m1/s1

InChIKey

WBFBLTKDPASBOC-LXMMUKIOSA-N

Compound name

(1R,4aR,5R)-5-(5-carboxy-4-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

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]+	351.25298	186.0
[M+Na]+	373.23492	188.3
[M-H]-	349.23842	185.5
[M+NH4]+	368.27952	202.5
[M+K]+	389.20886	184.9
[M+H-H2O]+	333.24296	181.8
[M+HCOO]-	395.24390	194.2
[M+CH3COO]-	409.25955	213.1
[M+Na-2H]-	371.22037	182.7
[M]+	350.24515	181.9
[M]-	350.24625	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.25298

186.0

[M+Na]+

373.23492

188.3

[M-H]-

349.23842

185.5

[M+NH4]+

368.27952

202.5

[M+K]+

389.20886

184.9

[M+H-H2O]+

333.24296

181.8

[M+HCOO]-

395.24390

194.2

[M+CH3COO]-

409.25955

213.1

[M+Na-2H]-

371.22037

182.7

[M]+

350.24515

181.9

[M]-

350.24625

181.9

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

(1r,4ar,5r)-5-(6-hydroxy-4-methyl-6-oxo-hexyl)-1,4a-dimethyl-6-methylene-decalin-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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