PubChemLite - Mgv354 (C35H37N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2CCN(CC2)C(=O)C3CC3)N[C@H]4CCC5=C4C(=CC=C5)C6=NC(=CC=C6)N7C(=C(C=N7)C(=O)O)C

InChI

InChI=1S/C35H37N5O3/c1-21-19-26(23-15-17-39(18-16-23)34(41)25-9-10-25)12-13-29(21)37-31-14-11-24-5-3-6-27(33(24)31)30-7-4-8-32(38-30)40-22(2)28(20-36-40)35(42)43/h3-8,12-13,19-20,23,25,31,37H,9-11,14-18H2,1-2H3,(H,42,43)/t31-/m0/s1

InChIKey

MAUQVVDVXCBOHQ-HKBQPEDESA-N

Compound name

1-[6-[(3S)-3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]pyridin-2-yl]-5-methylpyrazole-4-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]+	576.29688	235.0
[M+Na]+	598.27882	239.1
[M-H]-	574.28232	247.3
[M+NH4]+	593.32342	231.4
[M+K]+	614.25276	230.1
[M+H-H2O]+	558.28686	224.1
[M+HCOO]-	620.28780	245.1
[M+CH3COO]-	634.30345	238.6
[M+Na-2H]-	596.26427	225.7
[M]+	575.28905	233.2
[M]-	575.29015	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.29688

235.0

[M+Na]+

598.27882

239.1

[M-H]-

574.28232

247.3

[M+NH4]+

593.32342

231.4

[M+K]+

614.25276

230.1

[M+H-H2O]+

558.28686

224.1

[M+HCOO]-

620.28780

245.1

[M+CH3COO]-

634.30345

238.6

[M+Na-2H]-

596.26427

225.7

[M]+

575.28905

233.2

[M]-

575.29015

233.2

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

Mgv354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe