PubChemLite - Chembl4643869 (C19H24O6)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)O[C@H]1C/C(=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)/CO

InChI

InChI=1S/C19H24O6/c1-10(2)17(21)23-13-8-12(9-20)6-5-7-19(4)16(25-19)15-14(13)11(3)18(22)24-15/h6,13-16,20H,1,3,5,7-9H2,2,4H3/b12-6+/t13-,14+,15-,16-,19+/m0/s1

InChIKey

AFQQBXILQNQSCA-HLEMRYDMSA-N

Compound name

[(1S,2S,4R,7E,10S,11R)-8-(hydroxymethyl)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate

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]+	349.16458	173.1
[M+Na]+	371.14652	181.7
[M-H]-	347.15002	176.6
[M+NH4]+	366.19112	182.1
[M+K]+	387.12046	181.0
[M+H-H2O]+	331.15456	173.7
[M+HCOO]-	393.15550	184.1
[M+CH3COO]-	407.17115	210.7
[M+Na-2H]-	369.13197	172.9
[M]+	348.15675	176.7
[M]-	348.15785	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16458

173.1

[M+Na]+

371.14652

181.7

[M-H]-

347.15002

176.6

[M+NH4]+

366.19112

182.1

[M+K]+

387.12046

181.0

[M+H-H2O]+

331.15456

173.7

[M+HCOO]-

393.15550

184.1

[M+CH3COO]-

407.17115

210.7

[M+Na-2H]-

369.13197

172.9

[M]+

348.15675

176.7

[M]-

348.15785

176.7

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

Chembl4643869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe