PubChemLite - Chembl4780456 (C19H20O7)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@@H]2C(=C(C(=O)O2)COC(=O)C(=C)C)[C@H](CC3=C[C@@H](C1)OC3=O)O

InChI

InChI=1S/C19H20O7/c1-9(2)17(21)24-8-13-16-14(20)7-11-6-12(25-18(11)22)4-10(3)5-15(16)26-19(13)23/h5-6,12,14-15,20H,1,4,7-8H2,2-3H3/b10-5+/t12-,14+,15-/m1/s1

InChIKey

RSZGBELYPNNBKA-GVELVIGYSA-N

Compound name

[(3S,8R,9E,12R)-3-hydroxy-10-methyl-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),4,9-trien-5-yl]methyl 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	177.4
[M+Na]+	383.11012	185.2
[M-H]-	359.11362	179.6
[M+NH4]+	378.15472	190.8
[M+K]+	399.08406	185.2
[M+H-H2O]+	343.11816	178.1
[M+HCOO]-	405.11910	191.3
[M+CH3COO]-	419.13475	211.3
[M+Na-2H]-	381.09557	175.4
[M]+	360.12035	180.8
[M]-	360.12145	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.12818

177.4

[M+Na]+

383.11012

185.2

[M-H]-

359.11362

179.6

[M+NH4]+

378.15472

190.8

[M+K]+

399.08406

185.2

[M+H-H2O]+

343.11816

178.1

[M+HCOO]-

405.11910

191.3

[M+CH3COO]-

419.13475

211.3

[M+Na-2H]-

381.09557

175.4

[M]+

360.12035

180.8

[M]-

360.12145

180.8

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

Chembl4780456

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe