PubChemLite - 156809-19-7 (C31H34N2O9)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1OC(=O)C2=CC(=C(C(=C2C3=C(C=CC4=C3OCO4)C(=O)N5CCN(CC5)CCO)OC)OC)OC

InChI

InChI=1S/C31H34N2O9/c1-19-7-5-6-8-22(19)42-31(36)21-17-24(37-2)28(38-3)29(39-4)26(21)25-20(9-10-23-27(25)41-18-40-23)30(35)33-13-11-32(12-14-33)15-16-34/h5-10,17,34H,11-16,18H2,1-4H3

InChIKey

LWIJZLACHORBTR-UHFFFAOYSA-N

Compound name

(2-methylphenyl) 2-[5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-benzodioxol-4-yl]-3,4,5-trimethoxybenzoate

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]+	579.23372	238.5
[M+Na]+	601.21566	241.6
[M-H]-	577.21916	249.1
[M+NH4]+	596.26026	237.5
[M+K]+	617.18960	241.9
[M+H-H2O]+	561.22370	226.5
[M+HCOO]-	623.22464	247.5
[M+CH3COO]-	637.24029	255.8
[M+Na-2H]-	599.20111	232.4
[M]+	578.22589	245.0
[M]-	578.22699	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.23372

238.5

[M+Na]+

601.21566

241.6

[M-H]-

577.21916

249.1

[M+NH4]+

596.26026

237.5

[M+K]+

617.18960

241.9

[M+H-H2O]+

561.22370

226.5

[M+HCOO]-

623.22464

247.5

[M+CH3COO]-

637.24029

255.8

[M+Na-2H]-

599.20111

232.4

[M]+

578.22589

245.0

[M]-

578.22699

245.0

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

156809-19-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe