PubChemLite - Narceinone (C23H25NO9)

Structural Information

Molecular Formula

SMILES

CN(C)CCC1=CC2=C(C(=C1C(=O)C(=O)C3=C(C(=C(C=C3)OC)OC)C(=O)O)OC)OCO2

InChI

InChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28)

InChIKey

HXFMRYFLZVSZMP-UHFFFAOYSA-N

Compound name

6-[2-[6-[2-(dimethylamino)ethyl]-4-methoxy-1,3-benzodioxol-5-yl]-2-oxoacetyl]-2,3-dimethoxybenzoic acid

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]+	460.16020	204.6
[M+Na]+	482.14214	213.3
[M+NH4]+	477.18674	207.1
[M+K]+	498.11608	213.9
[M-H]-	458.14564	207.5
[M+Na-2H]-	480.12759	204.4
[M]+	459.15237	206.2
[M]-	459.15347	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16020

204.6

[M+Na]+

482.14214

213.3

[M+NH4]+

477.18674

207.1

[M+K]+

498.11608

213.9

[M-H]-

458.14564

207.5

[M+Na-2H]-

480.12759

204.4

[M]+

459.15237

206.2

[M]-

459.15347

206.2

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

Narceinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe