PubChemLite - Chembl4783986 (C19H20O7)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)O[C@H]1CC2=C[C@H](CC(=C)[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O)OC2=O

InChI

InChI=1S/C19H20O7/c1-8(2)17(21)25-13-7-11-6-12(24-19(11)23)5-9(3)15(20)16-14(13)10(4)18(22)26-16/h6,12-16,20H,1,3-5,7H2,2H3/t12-,13-,14+,15+,16-/m0/s1

InChIKey

VBNONPMFUWBOIQ-RBZJEDDUSA-N

Compound name

[(3S,4R,8S,9R,12S)-9-hydroxy-5,10-dimethylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadec-1(15)-en-3-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]+	361.12818	176.6
[M+Na]+	383.11012	183.9
[M-H]-	359.11362	178.3
[M+NH4]+	378.15472	189.9
[M+K]+	399.08406	182.8
[M+H-H2O]+	343.11816	178.2
[M+HCOO]-	405.11910	187.9
[M+CH3COO]-	419.13475	212.3
[M+Na-2H]-	381.09557	172.5
[M]+	360.12035	176.3
[M]-	360.12145	176.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.12818

176.6

[M+Na]+

383.11012

183.9

[M-H]-

359.11362

178.3

[M+NH4]+

378.15472

189.9

[M+K]+

399.08406

182.8

[M+H-H2O]+

343.11816

178.2

[M+HCOO]-

405.11910

187.9

[M+CH3COO]-

419.13475

212.3

[M+Na-2H]-

381.09557

172.5

[M]+

360.12035

176.3

[M]-

360.12145

176.3

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

Chembl4783986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe