PubChemLite - 25985-53-9 (C33H47N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41)

InChIKey

UYEZDWWGFYJUOF-UHFFFAOYSA-N

Compound name

5-[3-(octadecanoylamino)-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic 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]+	614.32582	251.6
[M+Na]+	636.30776	251.7
[M-H]-	612.31126	255.3
[M+NH4]+	631.35236	251.7
[M+K]+	652.28170	244.9
[M+H-H2O]+	596.31580	240.2
[M+HCOO]-	658.31674	261.4
[M+CH3COO]-	672.33239	259.3
[M+Na-2H]-	634.29321	246.0
[M]+	613.31799	260.2
[M]-	613.31909	260.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.32582

251.6

[M+Na]+

636.30776

251.7

[M-H]-

612.31126

255.3

[M+NH4]+

631.35236

251.7

[M+K]+

652.28170

244.9

[M+H-H2O]+

596.31580

240.2

[M+HCOO]-

658.31674

261.4

[M+CH3COO]-

672.33239

259.3

[M+Na-2H]-

634.29321

246.0

[M]+

613.31799

260.2

[M]-

613.31909

260.2

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

25985-53-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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