PubChemLite - Laropiprant (C21H19ClFNO4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC(=CC2=C1N(C3=C2CC[C@@H]3CC(=O)O)CC4=CC=C(C=C4)Cl)F

InChI

InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1

InChIKey

NXFFJDQHYLNEJK-CYBMUJFWSA-N

Compound name

2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic 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]+	436.07802	202.2
[M+Na]+	458.05996	214.1
[M-H]-	434.06346	208.7
[M+NH4]+	453.10456	217.7
[M+K]+	474.03390	207.1
[M+H-H2O]+	418.06800	196.9
[M+HCOO]-	480.06894	210.7
[M+CH3COO]-	494.08459	222.7
[M+Na-2H]-	456.04541	199.8
[M]+	435.07019	210.6
[M]-	435.07129	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.07802

202.2

[M+Na]+

458.05996

214.1

[M-H]-

434.06346

208.7

[M+NH4]+

453.10456

217.7

[M+K]+

474.03390

207.1

[M+H-H2O]+

418.06800

196.9

[M+HCOO]-

480.06894

210.7

[M+CH3COO]-

494.08459

222.7

[M+Na-2H]-

456.04541

199.8

[M]+

435.07019

210.6

[M]-

435.07129

210.6

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

Laropiprant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe