PubChemLite - Einecs 247-867-3 (C37H49NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-38(31-26-29(36(41)42)25-30(27-31)37(43)44)35(40)33-23-22-28-20-17-18-21-32(28)34(33)39/h17-18,20-23,25-27,39H,2-16,19,24H2,1H3,(H,41,42)(H,43,44)

InChIKey

OBCOPYLXZAHBGX-UHFFFAOYSA-N

Compound name

5-[(1-hydroxynaphthalene-2-carbonyl)-octadecylamino]benzene-1,3-dicarboxylic 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]+	604.36328	255.7
[M+Na]+	626.34522	253.3
[M-H]-	602.34872	257.1
[M+NH4]+	621.38982	256.3
[M+K]+	642.31916	248.0
[M+H-H2O]+	586.35326	244.2
[M+HCOO]-	648.35420	266.9
[M+CH3COO]-	662.36985	265.2
[M+Na-2H]-	624.33067	247.6
[M]+	603.35545	261.9
[M]-	603.35655	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.36328

255.7

[M+Na]+

626.34522

253.3

[M-H]-

602.34872

257.1

[M+NH4]+

621.38982

256.3

[M+K]+

642.31916

248.0

[M+H-H2O]+

586.35326

244.2

[M+HCOO]-

648.35420

266.9

[M+CH3COO]-

662.36985

265.2

[M+Na-2H]-

624.33067

247.6

[M]+

603.35545

261.9

[M]-

603.35655

261.9

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

Einecs 247-867-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe