PubChemLite - Gsk-835726 (C36H46N2O4)

Structural Information

Molecular Formula

SMILES

CC1(CCCN(C1)CCCCOC2=CC=C(C=C2)C3CCN(CC3)C(=O)C4=CC=C(C5=CC=CC=C54)CCC(=O)O)C

InChI

InChI=1S/C36H46N2O4/c1-36(2)20-7-22-37(26-36)21-5-6-25-42-30-14-10-27(11-15-30)28-18-23-38(24-19-28)35(41)33-16-12-29(13-17-34(39)40)31-8-3-4-9-32(31)33/h3-4,8-12,14-16,28H,5-7,13,17-26H2,1-2H3,(H,39,40)

InChIKey

FUQNVLVKZFXFNI-UHFFFAOYSA-N

Compound name

3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic 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]+	571.35304	246.1
[M+Na]+	593.33498	244.5
[M-H]-	569.33848	251.6
[M+NH4]+	588.37958	247.2
[M+K]+	609.30892	237.8
[M+H-H2O]+	553.34302	231.0
[M+HCOO]-	615.34396	250.6
[M+CH3COO]-	629.35961	254.7
[M+Na-2H]-	591.32043	239.4
[M]+	570.34521	240.9
[M]-	570.34631	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.35304

246.1

[M+Na]+

593.33498

244.5

[M-H]-

569.33848

251.6

[M+NH4]+

588.37958

247.2

[M+K]+

609.30892

237.8

[M+H-H2O]+

553.34302

231.0

[M+HCOO]-

615.34396

250.6

[M+CH3COO]-

629.35961

254.7

[M+Na-2H]-

591.32043

239.4

[M]+

570.34521

240.9

[M]-

570.34631

240.9

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

Gsk-835726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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