PubChemLite - Einecs 223-147-4 (C39H53NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCN(C1=CC(=CC(=C1)C(=O)OC)C(=O)OC)C(=O)C2=C(C3=CC=CC=C3C=C2)O

InChI

InChI=1S/C39H53NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26-40(33-28-31(38(43)45-2)27-32(29-33)39(44)46-3)37(42)35-25-24-30-22-19-20-23-34(30)36(35)41/h19-20,22-25,27-29,41H,4-18,21,26H2,1-3H3

InChIKey

XOWCGAANUVRYOR-UHFFFAOYSA-N

Compound name

dimethyl 5-[(1-hydroxynaphthalene-2-carbonyl)-octadecylamino]benzene-1,3-dicarboxylate

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]+	632.39455	266.4
[M+Na]+	654.37649	264.2
[M-H]-	630.37999	270.1
[M+NH4]+	649.42109	267.3
[M+K]+	670.35043	259.8
[M+H-H2O]+	614.38453	253.8
[M+HCOO]-	676.38547	279.9
[M+CH3COO]-	690.40112	273.5
[M+Na-2H]-	652.36194	257.8
[M]+	631.38672	276.6
[M]-	631.38782	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.39455

266.4

[M+Na]+

654.37649

264.2

[M-H]-

630.37999

270.1

[M+NH4]+

649.42109

267.3

[M+K]+

670.35043

259.8

[M+H-H2O]+

614.38453

253.8

[M+HCOO]-

676.38547

279.9

[M+CH3COO]-

690.40112

273.5

[M+Na-2H]-

652.36194

257.8

[M]+

631.38672

276.6

[M]-

631.38782

276.6

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

Einecs 223-147-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe