PubChemLite - Nsc680315 (C29H30N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C=C(C=CC2=C1)C(=O)NCCCNC(=O)C3=CC4=CC(=C(C=C4C=C3)OC)OC)OC

InChI

InChI=1S/C29H30N2O6/c1-34-24-14-18-6-8-20(12-22(18)16-26(24)36-3)28(32)30-10-5-11-31-29(33)21-9-7-19-15-25(35-2)27(37-4)17-23(19)13-21/h6-9,12-17H,5,10-11H2,1-4H3,(H,30,32)(H,31,33)

InChIKey

NRGIHWUBMXHLNA-UHFFFAOYSA-N

Compound name

N-[3-[(6,7-dimethoxynaphthalene-2-carbonyl)amino]propyl]-6,7-dimethoxynaphthalene-2-carboxamide

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]+	503.21768	222.7
[M+Na]+	525.19962	228.0
[M-H]-	501.20312	230.6
[M+NH4]+	520.24422	230.3
[M+K]+	541.17356	225.0
[M+H-H2O]+	485.20766	210.9
[M+HCOO]-	547.20860	243.2
[M+CH3COO]-	561.22425	250.8
[M+Na-2H]-	523.18507	224.8
[M]+	502.20985	231.7
[M]-	502.21095	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.21768

222.7

[M+Na]+

525.19962

228.0

[M-H]-

501.20312

230.6

[M+NH4]+

520.24422

230.3

[M+K]+

541.17356

225.0

[M+H-H2O]+

485.20766

210.9

[M+HCOO]-

547.20860

243.2

[M+CH3COO]-

561.22425

250.8

[M+Na-2H]-

523.18507

224.8

[M]+

502.20985

231.7

[M]-

502.21095

231.7

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

Nsc680315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe