PubChemLite - 5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (C23H26F3NO4S)

Structural Information

Molecular Formula

SMILES

C1CC(=O)N(C1CCC(CC2=CC(=CC=C2)C(F)(F)F)O)CCCC3=CC=C(S3)C(=O)O

InChI

InChI=1S/C23H26F3NO4S/c24-23(25,26)16-4-1-3-15(13-16)14-18(28)8-6-17-7-11-21(29)27(17)12-2-5-19-9-10-20(32-19)22(30)31/h1,3-4,9-10,13,17-18,28H,2,5-8,11-12,14H2,(H,30,31)

InChIKey

JYZXGURJKNAFPT-UHFFFAOYSA-N

Compound name

5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic 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]+	470.16075	209.5
[M+Na]+	492.14269	213.9
[M-H]-	468.14619	211.3
[M+NH4]+	487.18729	218.9
[M+K]+	508.11663	207.9
[M+H-H2O]+	452.15073	200.3
[M+HCOO]-	514.15167	216.3
[M+CH3COO]-	528.16732	227.1
[M+Na-2H]-	490.12814	200.5
[M]+	469.15292	208.5
[M]-	469.15402	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.16075

209.5

[M+Na]+

492.14269

213.9

[M-H]-

468.14619

211.3

[M+NH4]+

487.18729

218.9

[M+K]+

508.11663

207.9

[M+H-H2O]+

452.15073

200.3

[M+HCOO]-

514.15167

216.3

[M+CH3COO]-

528.16732

227.1

[M+Na-2H]-

490.12814

200.5

[M]+

469.15292

208.5

[M]-

469.15402

208.5

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

5-[3-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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