PubChemLite - Methyl (5-methoxy-3,4-dioxo-cyclohexa-1,5-dien-1-yl)[?]carboxylate (C21H17NO8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=O)C1=O)[C@H]2[C@H]([C@@H]3CON=C3C4=CC5=C(C=C24)OCO5)C(=O)OC

InChI

InChI=1S/C21H17NO8/c1-26-16-4-9(3-13(23)20(16)24)17-10-5-14-15(29-8-28-14)6-11(10)19-12(7-30-22-19)18(17)21(25)27-2/h3-6,12,17-18H,7-8H2,1-2H3/t12-,17+,18-/m0/s1

InChIKey

IYOYYRUKIMIAOQ-RZAIGCCYSA-N

Compound name

methyl (3aS,4R,5R)-5-(5-methoxy-3,4-dioxocyclohexa-1,5-dien-1-yl)-3,3a,4,5-tetrahydro-[1,3]benzodioxolo[6,5-g][2,1]benzoxazole-4-carboxylate

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]+	412.10271	189.9
[M+Na]+	434.08465	198.6
[M-H]-	410.08815	200.6
[M+NH4]+	429.12925	201.4
[M+K]+	450.05859	199.3
[M+H-H2O]+	394.09269	184.3
[M+HCOO]-	456.09363	203.1
[M+CH3COO]-	470.10928	200.7
[M+Na-2H]-	432.07010	189.8
[M]+	411.09488	197.2
[M]-	411.09598	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.10271

189.9

[M+Na]+

434.08465

198.6

[M-H]-

410.08815

200.6

[M+NH4]+

429.12925

201.4

[M+K]+

450.05859

199.3

[M+H-H2O]+

394.09269

184.3

[M+HCOO]-

456.09363

203.1

[M+CH3COO]-

470.10928

200.7

[M+Na-2H]-

432.07010

189.8

[M]+

411.09488

197.2

[M]-

411.09598

197.2

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

Methyl (5-methoxy-3,4-dioxo-cyclohexa-1,5-dien-1-yl)[?]carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe