PubChemLite - Methyl (3,4,5-trimethoxyphenyl)[?]carboxylate (C23H23NO8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H](C3CON=C3C4=CC5=C(C=C24)OCO5)C(=O)OC

InChI

InChI=1S/C23H23NO8/c1-26-17-5-11(6-18(27-2)22(17)28-3)19-12-7-15-16(31-10-30-15)8-13(12)21-14(9-32-24-21)20(19)23(25)29-4/h5-8,14,19-20H,9-10H2,1-4H3/t14?,19-,20+/m1/s1

InChIKey

ADSGJCGMAXYOEA-LCMMRXEZSA-N

Compound name

methyl (4R,5R)-5-(3,4,5-trimethoxyphenyl)-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]+	442.14964	200.6
[M+Na]+	464.13158	208.8
[M-H]-	440.13508	211.3
[M+NH4]+	459.17618	211.1
[M+K]+	480.10552	210.3
[M+H-H2O]+	424.13962	194.3
[M+HCOO]-	486.14056	214.1
[M+CH3COO]-	500.15621	210.9
[M+Na-2H]-	462.11703	200.2
[M]+	441.14181	211.2
[M]-	441.14291	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.14964

200.6

[M+Na]+

464.13158

208.8

[M-H]-

440.13508

211.3

[M+NH4]+

459.17618

211.1

[M+K]+

480.10552

210.3

[M+H-H2O]+

424.13962

194.3

[M+HCOO]-

486.14056

214.1

[M+CH3COO]-

500.15621

210.9

[M+Na-2H]-

462.11703

200.2

[M]+

441.14181

211.2

[M]-

441.14291

211.2

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

Methyl (3,4,5-trimethoxyphenyl)[?]carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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