PubChemLite - 17725-27-8 (C42H52N2O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C(=O)CC(=O)NC2=C(C=CC(=C2)C(=O)O)OC3=CC(=CC(=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C42H52N2O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38(46)43-33-21-18-29(19-22-33)36(45)28-39(47)44-35-27-30(40(48)49)20-23-37(35)54-34-25-31(41(50)51)24-32(26-34)42(52)53/h18-27H,2-17,28H2,1H3,(H,43,46)(H,44,47)(H,48,49)(H,50,51)(H,52,53)

InChIKey

QSQBOKJNONRHQL-UHFFFAOYSA-N

Compound name

5-[4-carboxy-2-[[3-[4-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]phenoxy]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]+	745.36948	279.1
[M+Na]+	767.35142	272.6
[M-H]-	743.35492	281.1
[M+NH4]+	762.39602	249.5
[M+K]+	783.32536	271.0
[M+H-H2O]+	727.35946	265.9
[M+HCOO]-	789.36040	248.2
[M+CH3COO]-	803.37605	290.2
[M+Na-2H]-	765.33687	267.4
[M]+	744.36165	285.5
[M]-	744.36275	285.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

745.36948

279.1

[M+Na]+

767.35142

272.6

[M-H]-

743.35492

281.1

[M+NH4]+

762.39602

249.5

[M+K]+

783.32536

271.0

[M+H-H2O]+

727.35946

265.9

[M+HCOO]-

789.36040

248.2

[M+CH3COO]-

803.37605

290.2

[M+Na-2H]-

765.33687

267.4

[M]+

744.36165

285.5

[M]-

744.36275

285.5

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

17725-27-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe