PubChemLite - Chembl375865 (C29H39N3O10)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)NCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C29H39N3O10/c1-17(2)42-29(35)30-15-20-16-31(27(33)18-11-21(36-3)25(40-7)22(12-18)37-4)9-10-32(20)28(34)19-13-23(38-5)26(41-8)24(14-19)39-6/h11-14,17,20H,9-10,15-16H2,1-8H3,(H,30,35)

InChIKey

WRGATOQONUWUDG-UHFFFAOYSA-N

Compound name

propan-2-yl N-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]carbamate

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]+	590.27083	236.2
[M+Na]+	612.25277	237.9
[M-H]-	588.25627	242.5
[M+NH4]+	607.29737	235.7
[M+K]+	628.22671	239.7
[M+H-H2O]+	572.26081	224.0
[M+HCOO]-	634.26175	248.8
[M+CH3COO]-	648.27740	264.2
[M+Na-2H]-	610.23822	229.1
[M]+	589.26300	246.2
[M]-	589.26410	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.27083

236.2

[M+Na]+

612.25277

237.9

[M-H]-

588.25627

242.5

[M+NH4]+

607.29737

235.7

[M+K]+

628.22671

239.7

[M+H-H2O]+

572.26081

224.0

[M+HCOO]-

634.26175

248.8

[M+CH3COO]-

648.27740

264.2

[M+Na-2H]-

610.23822

229.1

[M]+

589.26300

246.2

[M]-

589.26410

246.2

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

Chembl375865

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe