PubChemLite - Ym-344031 (C29H31FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C([N+](=CC=C1)[O-])C(=O)N2CCC(=CC(=O)NC3CCN(C3)CC4=CC5=C(C=C4)C=C(C=C5)F)CC2

InChI

InChI=1S/C29H31FN4O3/c1-20-3-2-11-34(37)28(20)29(36)33-13-8-21(9-14-33)16-27(35)31-26-10-12-32(19-26)18-22-4-5-24-17-25(30)7-6-23(24)15-22/h2-7,11,15-17,26H,8-10,12-14,18-19H2,1H3,(H,31,35)

InChIKey

AINQBHMFEKHERT-UHFFFAOYSA-N

Compound name

N-[1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methyl-1-oxidopyridin-1-ium-2-carbonyl)piperidin-4-ylidene]acetamide

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]+	503.24528	224.8
[M+Na]+	525.22722	225.5
[M-H]-	501.23072	230.1
[M+NH4]+	520.27182	227.1
[M+K]+	541.20116	212.6
[M+H-H2O]+	485.23526	215.0
[M+HCOO]-	547.23620	233.2
[M+CH3COO]-	561.25185	234.0
[M+Na-2H]-	523.21267	220.7
[M]+	502.23745	214.5
[M]-	502.23855	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24528

224.8

[M+Na]+

525.22722

225.5

[M-H]-

501.23072

230.1

[M+NH4]+

520.27182

227.1

[M+K]+

541.20116

212.6

[M+H-H2O]+

485.23526

215.0

[M+HCOO]-

547.23620

233.2

[M+CH3COO]-

561.25185

234.0

[M+Na-2H]-

523.21267

220.7

[M]+

502.23745

214.5

[M]-

502.23855

214.5

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

Ym-344031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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