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	213.3
[M+Na]+	492.14269	217.4
[M+NH4]+	487.18729	215.4
[M+K]+	508.11663	214.7
[M-H]-	468.14619	209.7
[M+Na-2H]-	490.12814	212.8
[M]+	469.15292	212.6
[M]-	469.15402	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.16075

213.3

[M+Na]+

492.14269

217.4

[M+NH4]+

487.18729

215.4

[M+K]+

508.11663

214.7

[M-H]-

468.14619

209.7

[M+Na-2H]-

490.12814

212.8

[M]+

469.15292

212.6

[M]-

469.15402

212.6

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

Literature stripe

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