Carlactone carboxylate (C19H24O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C\OC2C=C(C(=O)O2)C)/C(=O)O

InChI

InChI=1S/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21)/b8-7+,14-11+

InChIKey

WUBRWXCVIPHXLX-DQBULIGTSA-N

Compound name

(E,2E)-2-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-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]+	333.169656	176.9
[M+Na]+	355.151598	182.9
[M-H]-	331.155104	182.6
[M+NH4]+	350.196203	192.7
[M+K]+	371.125538	180.5
[M+H-H2O]+	315.159640	171.9
[M+HCOO]-	377.160581	193.4
[M+CH3COO]-	391.176231	207.6
[M+Na-2H]-	353.137046	174.4
[M]+	332.16183142	178.1
[M]-	332.16292858	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.169656

176.9

[M+Na]+

355.151598

182.9

[M-H]-

331.155104

182.6

[M+NH4]+

350.196203

192.7

[M+K]+

371.125538

180.5

[M+H-H2O]+

315.159640

171.9

[M+HCOO]-

377.160581

193.4

[M+CH3COO]-

391.176231

207.6

[M+Na-2H]-

353.137046

174.4

[M]+

332.16183142

178.1

[M]-

332.16292858

178.1

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

Carlactone carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe