PubChemLite - 167684-63-1 (C33H43NO5S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCOC1=C(C=C(C=C1)C)NC(=O)C2=C(C3=CC=CC=C3C(=C2)SCCC(=O)O)O

InChI

InChI=1S/C33H43NO5S/c1-3-4-5-6-7-8-9-10-11-14-20-39-29-18-17-24(2)22-28(29)34-33(38)27-23-30(40-21-19-31(35)36)25-15-12-13-16-26(25)32(27)37/h12-13,15-18,22-23,37H,3-11,14,19-21H2,1-2H3,(H,34,38)(H,35,36)

InChIKey

RUVRHAKNKKYSFG-UHFFFAOYSA-N

Compound name

3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic 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]+	566.29348	241.0
[M+Na]+	588.27542	241.6
[M-H]-	564.27892	243.2
[M+NH4]+	583.32002	244.6
[M+K]+	604.24936	234.5
[M+H-H2O]+	548.28346	230.5
[M+HCOO]-	610.28440	250.4
[M+CH3COO]-	624.30005	255.1
[M+Na-2H]-	586.26087	235.5
[M]+	565.28565	249.2
[M]-	565.28675	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.29348

241.0

[M+Na]+

588.27542

241.6

[M-H]-

564.27892

243.2

[M+NH4]+

583.32002

244.6

[M+K]+

604.24936

234.5

[M+H-H2O]+

548.28346

230.5

[M+HCOO]-

610.28440

250.4

[M+CH3COO]-

624.30005

255.1

[M+Na-2H]-

586.26087

235.5

[M]+

565.28565

249.2

[M]-

565.28675

249.2

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

167684-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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