PubChemLite - Gsk-424887 (C27H30ClFN2O)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC(=CC2=CC=CC=C21)Cl)N(C)C(=O)CC3(CCN(CC3)C)C4=CC=C(C=C4)F

InChI

InChI=1S/C27H30ClFN2O/c1-19(25-17-22(28)16-20-6-4-5-7-24(20)25)31(3)26(32)18-27(12-14-30(2)15-13-27)21-8-10-23(29)11-9-21/h4-11,16-17,19H,12-15,18H2,1-3H3/t19-/m0/s1

InChIKey

DRXBWLBZWAJIEF-IBGZPJMESA-N

Compound name

N-[(1S)-1-(3-chloronaphthalen-1-yl)ethyl]-2-[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]-N-methylacetamide

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]+	453.21034	211.3
[M+Na]+	475.19228	216.1
[M-H]-	451.19578	218.7
[M+NH4]+	470.23688	222.2
[M+K]+	491.16622	209.3
[M+H-H2O]+	435.20032	199.3
[M+HCOO]-	497.20126	220.7
[M+CH3COO]-	511.21691	218.3
[M+Na-2H]-	473.17773	209.3
[M]+	452.20251	210.2
[M]-	452.20361	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.21034

211.3

[M+Na]+

475.19228

216.1

[M-H]-

451.19578

218.7

[M+NH4]+

470.23688

222.2

[M+K]+

491.16622

209.3

[M+H-H2O]+

435.20032

199.3

[M+HCOO]-

497.20126

220.7

[M+CH3COO]-

511.21691

218.3

[M+Na-2H]-

473.17773

209.3

[M]+

452.20251

210.2

[M]-

452.20361

210.2

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

Gsk-424887

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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