PubChemLite - 75370-46-6 (C29H33NO6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCN2CC3=CC(=O)C(=CC34CC2CC5=CC(=C(C=C45)OC)OC)OC)OC

InChI

InChI=1S/C29H33NO6/c1-32-24-7-6-18(10-25(24)33-2)8-9-30-17-20-13-23(31)28(36-5)16-29(20)15-21(30)11-19-12-26(34-3)27(35-4)14-22(19)29/h6-7,10,12-14,16,21H,8-9,11,15,17H2,1-5H3

InChIKey

NXMHUQDKXSMTOU-UHFFFAOYSA-N

Compound name

10-[2-(3,4-dimethoxyphenyl)ethyl]-4,5,15-trimethoxy-10-azatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one

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]+	492.23805	222.6
[M+Na]+	514.21999	228.8
[M-H]-	490.22349	228.5
[M+NH4]+	509.26459	233.1
[M+K]+	530.19393	225.2
[M+H-H2O]+	474.22803	209.7
[M+HCOO]-	536.22897	233.7
[M+CH3COO]-	550.24462	245.9
[M+Na-2H]-	512.20544	223.7
[M]+	491.23022	229.7
[M]-	491.23132	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.23805

222.6

[M+Na]+

514.21999

228.8

[M-H]-

490.22349

228.5

[M+NH4]+

509.26459

233.1

[M+K]+

530.19393

225.2

[M+H-H2O]+

474.22803

209.7

[M+HCOO]-

536.22897

233.7

[M+CH3COO]-

550.24462

245.9

[M+Na-2H]-

512.20544

223.7

[M]+

491.23022

229.7

[M]-

491.23132

229.7

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

75370-46-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe