PubChemLite - Nsc623796 (C25H28N2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCNC(=O)C1COC2=C(O1)C=CC(=C2)C3=CC(=O)C4=CC=CC=C4O3

InChI

InChI=1S/C25H28N2O5/c1-3-27(4-2)13-7-12-26-25(29)24-16-30-23-14-17(10-11-21(23)32-24)22-15-19(28)18-8-5-6-9-20(18)31-22/h5-6,8-11,14-15,24H,3-4,7,12-13,16H2,1-2H3,(H,26,29)

InChIKey

OFNWQMWFDCUJSY-UHFFFAOYSA-N

Compound name

N-[3-(diethylamino)propyl]-6-(4-oxochromen-2-yl)-2,3-dihydro-1,4-benzodioxine-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]+	437.20711	210.1
[M+Na]+	459.18905	214.5
[M-H]-	435.19255	220.5
[M+NH4]+	454.23365	216.9
[M+K]+	475.16299	214.6
[M+H-H2O]+	419.19709	199.1
[M+HCOO]-	481.19803	226.7
[M+CH3COO]-	495.21368	239.6
[M+Na-2H]-	457.17450	214.1
[M]+	436.19928	215.4
[M]-	436.20038	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20711

210.1

[M+Na]+

459.18905

214.5

[M-H]-

435.19255

220.5

[M+NH4]+

454.23365

216.9

[M+K]+

475.16299

214.6

[M+H-H2O]+

419.19709

199.1

[M+HCOO]-

481.19803

226.7

[M+CH3COO]-

495.21368

239.6

[M+Na-2H]-

457.17450

214.1

[M]+

436.19928

215.4

[M]-

436.20038

215.4

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

Nsc623796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe