Lebecel (C21H21NO10)

Structural Information

Molecular Formula

SMILES

CNCCOC(=O)C1=CC(=C2C(=C1C3=C4C(=C(C=C3C(=O)O)OC)OCO4)OCO2)OC

InChI

InChI=1S/C21H21NO10/c1-22-4-5-28-21(25)11-7-13(27-3)17-19(32-9-30-17)15(11)14-10(20(23)24)6-12(26-2)16-18(14)31-8-29-16/h6-7,22H,4-5,8-9H2,1-3H3,(H,23,24)

InChIKey

FLPWBBIYOXDGSZ-UHFFFAOYSA-N

Compound name

7-methoxy-4-[7-methoxy-5-[2-(methylamino)ethoxycarbonyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylic acid

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]+	448.123826	200.7
[M+Na]+	470.105768	206.8
[M-H]-	446.109274	211.1
[M+NH4]+	465.150373	208.6
[M+K]+	486.079708	210.6
[M+H-H2O]+	430.113810	195.8
[M+HCOO]-	492.114751	216.0
[M+CH3COO]-	506.130401	233.0
[M+Na-2H]-	468.091216	201.6
[M]+	447.11600142	212.4
[M]-	447.11709858	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.123826

200.7

[M+Na]+

470.105768

206.8

[M-H]-

446.109274

211.1

[M+NH4]+

465.150373

208.6

[M+K]+

486.079708

210.6

[M+H-H2O]+

430.113810

195.8

[M+HCOO]-

492.114751

216.0

[M+CH3COO]-

506.130401

233.0

[M+Na-2H]-

468.091216

201.6

[M]+

447.11600142

212.4

[M]-

447.11709858

212.4

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

Lebecel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe