O4-[methoxy(dioxo)[?]yl] o1-methyl butanedioate (C22H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@H]5C[C@@H](O[C@H]5OC4=C1)OC(=O)CCC(=O)OC

InChI

InChI=1S/C22H20O10/c1-27-12-8-13-19(20-18(12)9-3-4-11(23)17(9)21(26)32-20)10-7-16(31-22(10)29-13)30-15(25)6-5-14(24)28-2/h8,10,16,22H,3-7H2,1-2H3/t10-,16-,22-/m1/s1

InChIKey

CAGNOTWUQAZYDJ-NAIFSBNKSA-N

Compound name

4-O-[(3R,5S,7R)-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl] 1-O-methyl butanedioate

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]+	445.112926	194.6
[M+Na]+	467.094868	202.5
[M-H]-	443.098374	204.4
[M+NH4]+	462.139473	208.9
[M+K]+	483.068808	204.4
[M+H-H2O]+	427.102910	193.3
[M+HCOO]-	489.103851	208.5
[M+CH3COO]-	503.119501	231.8
[M+Na-2H]-	465.080316	193.6
[M]+	444.10510142	206.7
[M]-	444.10619858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.112926

194.6

[M+Na]+

467.094868

202.5

[M-H]-

443.098374

204.4

[M+NH4]+

462.139473

208.9

[M+K]+

483.068808

204.4

[M+H-H2O]+

427.102910

193.3

[M+HCOO]-

489.103851

208.5

[M+CH3COO]-

503.119501

231.8

[M+Na-2H]-

465.080316

193.6

[M]+

444.10510142

206.7

[M]-

444.10619858

206.7

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

O4-[methoxy(dioxo)[?]yl] o1-methyl butanedioate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe