PubChemLite - Chembl4640906 (C19H24O6)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C\CC1)/CO)OC(=O)C(=C)CO)C(=C)C(=O)O2

InChI

InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16(24-18(22)12(2)9-20)17-13(3)19(23)25-15(17)7-11/h6-7,15-17,20-21H,2-5,8-10H2,1H3/b11-7+,14-6+/t15-,16+,17+/m1/s1

InChIKey

RBLONIARBGLMQX-MNKPYCKDSA-N

Compound name

[(3aR,4S,6E,10E,11aR)-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-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	178.0
[M+Na]+	371.14652	183.5
[M-H]-	347.15002	177.7
[M+NH4]+	366.19112	189.0
[M+K]+	387.12046	181.6
[M+H-H2O]+	331.15456	176.5
[M+HCOO]-	393.15550	191.1
[M+CH3COO]-	407.17115	205.8
[M+Na-2H]-	369.13197	173.7
[M]+	348.15675	175.7
[M]-	348.15785	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16458

178.0

[M+Na]+

371.14652

183.5

[M-H]-

347.15002

177.7

[M+NH4]+

366.19112

189.0

[M+K]+

387.12046

181.6

[M+H-H2O]+

331.15456

176.5

[M+HCOO]-

393.15550

191.1

[M+CH3COO]-

407.17115

205.8

[M+Na-2H]-

369.13197

173.7

[M]+

348.15675

175.7

[M]-

348.15785

175.7

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

Chembl4640906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe