PubChemLite - Presatovir (C24H30ClN7O3S)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=CC(=N2)[C@@H]3CCCCN3C(=O)C4=C(C=CC(=C4)Cl)NS(=O)(=O)C)N=C1N5CC[C@@H](C5)N

InChI

InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3/t17-,21-/m0/s1

InChIKey

GOFXWTVKPWJNGD-UWJYYQICSA-N

Compound name

N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

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]+	532.18923	225.3
[M+Na]+	554.17117	232.5
[M-H]-	530.17467	233.2
[M+NH4]+	549.21577	229.4
[M+K]+	570.14511	225.4
[M+H-H2O]+	514.17921	215.8
[M+HCOO]-	576.18015	228.7
[M+CH3COO]-	590.19580	230.9
[M+Na-2H]-	552.15662	220.4
[M]+	531.18140	226.5
[M]-	531.18250	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.18923

225.3

[M+Na]+

554.17117

232.5

[M-H]-

530.17467

233.2

[M+NH4]+

549.21577

229.4

[M+K]+

570.14511

225.4

[M+H-H2O]+

514.17921

215.8

[M+HCOO]-

576.18015

228.7

[M+CH3COO]-

590.19580

230.9

[M+Na-2H]-

552.15662

220.4

[M]+

531.18140

226.5

[M]-

531.18250

226.5

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

Presatovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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