PubChemLite - Ym-355179 (C29H31FN4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N=C1)C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(C3)CC4=CC5=C(C=C4)C=C(C=C5)F)CC2)O

InChI

InChI=1S/C29H31FN4O3/c1-19-12-26(35)28(31-16-19)29(37)34-10-6-20(7-11-34)14-27(36)32-25-8-9-33(18-25)17-21-2-3-23-15-24(30)5-4-22(23)13-21/h2-5,12-16,25,35H,6-11,17-18H2,1H3,(H,32,36)/t25-/m1/s1

InChIKey

LHTPHICFHRATTG-RUZDIDTESA-N

Compound name

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-hydroxy-5-methylpyridine-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	225.5
[M+Na]+	525.22722	235.9
[M+NH4]+	520.27182	229.5
[M+K]+	541.20116	230.6
[M-H]-	501.23072	229.5
[M+Na-2H]-	523.21267	229.6
[M]+	502.23745	227.6
[M]-	502.23855	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24528

225.5

[M+Na]+

525.22722

235.9

[M+NH4]+

520.27182

229.5

[M+K]+

541.20116

230.6

[M-H]-

501.23072

229.5

[M+Na-2H]-

523.21267

229.6

[M]+

502.23745

227.6

[M]-

502.23855

227.6

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

Ym-355179

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe