PubChemLite - 65208-33-5 (C47H82N2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)C1=C(C2=CC=CC=C2C(=C1)N)O

InChI

InChI=1S/C47H82N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-49(47(51)44-41-45(48)42-37-33-34-38-43(42)46(44)50)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38,41,50H,3-32,35-36,39-40,48H2,1-2H3

InChIKey

MNTWOZWDLYSWPQ-UHFFFAOYSA-N

Compound name

4-amino-1-hydroxy-N,N-dioctadecylnaphthalene-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]+	707.64491	297.7
[M+Na]+	729.62685	289.9
[M-H]-	705.63035	294.7
[M+NH4]+	724.67145	276.2
[M+K]+	745.60079	280.5
[M+H-H2O]+	689.63489	284.4
[M+HCOO]-	751.63583	285.1
[M+CH3COO]-	765.65148	296.0
[M+Na-2H]-	727.61230	284.6
[M]+	706.63708	308.5
[M]-	706.63818	308.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.64491

297.7

[M+Na]+

729.62685

289.9

[M-H]-

705.63035

294.7

[M+NH4]+

724.67145

276.2

[M+K]+

745.60079

280.5

[M+H-H2O]+

689.63489

284.4

[M+HCOO]-

751.63583

285.1

[M+CH3COO]-

765.65148

296.0

[M+Na-2H]-

727.61230

284.6

[M]+

706.63708

308.5

[M]-

706.63818

308.5

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

65208-33-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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