PubChemLite - Chembl4452656 (C19H30O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H30O5/c1-12(10-16(21)22)6-8-18(4)13(2)7-9-19(5,14(3)20)15(18)11-17(23)24/h10,13,15H,6-9,11H2,1-5H3,(H,21,22)(H,23,24)/b12-10+/t13-,15-,18+,19+/m1/s1

InChIKey

VNHYEHLTHMXTID-ZJSMRGKISA-N

Compound name

(E)-5-[(1S,2R,3R,6R)-3-acetyl-2-(carboxymethyl)-1,3,6-trimethylcyclohexyl]-3-methylpent-2-enoic 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]+	339.21660	177.2
[M+Na]+	361.19854	181.2
[M-H]-	337.20204	177.0
[M+NH4]+	356.24314	193.5
[M+K]+	377.17248	179.3
[M+H-H2O]+	321.20658	174.3
[M+HCOO]-	383.20752	188.9
[M+CH3COO]-	397.22317	210.3
[M+Na-2H]-	359.18399	173.3
[M]+	338.20877	176.8
[M]-	338.20987	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.21660

177.2

[M+Na]+

361.19854

181.2

[M-H]-

337.20204

177.0

[M+NH4]+

356.24314

193.5

[M+K]+

377.17248

179.3

[M+H-H2O]+

321.20658

174.3

[M+HCOO]-

383.20752

188.9

[M+CH3COO]-

397.22317

210.3

[M+Na-2H]-

359.18399

173.3

[M]+

338.20877

176.8

[M]-

338.20987

176.8

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

Chembl4452656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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