PubChemLite - 1,3-benzodioxole-5-carboxylic acid, 4-(6-(((1,1-dimethyl-2-hydroxyethyl)amino)carbonyl)-2,3,4-trimethoxyphenyl)-, 2-methylphenyl ester (C29H31NO9)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OC(=O)C2=C(C3=C(C=C2)OCO3)C4=C(C(=C(C=C4C(=O)NC(C)(C)CO)OC)OC)OC

InChI

InChI=1S/C29H31NO9/c1-16-9-7-8-10-19(16)39-28(33)17-11-12-20-24(38-15-37-20)22(17)23-18(27(32)30-29(2,3)14-31)13-21(34-4)25(35-5)26(23)36-6/h7-13,31H,14-15H2,1-6H3,(H,30,32)

InChIKey

KVANPJNLASAFQY-UHFFFAOYSA-N

Compound name

(2-methylphenyl) 4-[6-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-2,3,4-trimethoxyphenyl]-1,3-benzodioxole-5-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]+	538.20718	229.2
[M+Na]+	560.18912	233.8
[M-H]-	536.19262	240.3
[M+NH4]+	555.23372	233.2
[M+K]+	576.16306	235.5
[M+H-H2O]+	520.19716	220.2
[M+HCOO]-	582.19810	244.2
[M+CH3COO]-	596.21375	251.8
[M+Na-2H]-	558.17457	228.2
[M]+	537.19935	239.7
[M]-	537.20045	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.20718

229.2

[M+Na]+

560.18912

233.8

[M-H]-

536.19262

240.3

[M+NH4]+

555.23372

233.2

[M+K]+

576.16306

235.5

[M+H-H2O]+

520.19716

220.2

[M+HCOO]-

582.19810

244.2

[M+CH3COO]-

596.21375

251.8

[M+Na-2H]-

558.17457

228.2

[M]+

537.19935

239.7

[M]-

537.20045

239.7

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

1,3-benzodioxole-5-carboxylic acid, 4-(6-(((1,1-dimethyl-2-hydroxyethyl)amino)carbonyl)-2,3,4-trimethoxyphenyl)-, 2-methylphenyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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