PubChemLite - Vu0364739 (C26H27FN4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC5=CC=CC=C5C=C4

InChI

InChI=1S/C26H27FN4O2/c27-22-6-3-7-23(17-22)31-18-29-25(33)26(31)10-13-30(14-11-26)15-12-28-24(32)21-9-8-19-4-1-2-5-20(19)16-21/h1-9,16-17H,10-15,18H2,(H,28,32)(H,29,33)

InChIKey

MSTXJJGAXXJCBY-UHFFFAOYSA-N

Compound name

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide

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]+	447.21908	208.5
[M+Na]+	469.20102	212.5
[M-H]-	445.20452	213.2
[M+NH4]+	464.24562	216.2
[M+K]+	485.17496	204.0
[M+H-H2O]+	429.20906	194.7
[M+HCOO]-	491.21000	218.6
[M+CH3COO]-	505.22565	213.8
[M+Na-2H]-	467.18647	207.1
[M]+	446.21125	200.2
[M]-	446.21235	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.21908

208.5

[M+Na]+

469.20102

212.5

[M-H]-

445.20452

213.2

[M+NH4]+

464.24562

216.2

[M+K]+

485.17496

204.0

[M+H-H2O]+

429.20906

194.7

[M+HCOO]-

491.21000

218.6

[M+CH3COO]-

505.22565

213.8

[M+Na-2H]-

467.18647

207.1

[M]+

446.21125

200.2

[M]-

446.21235

200.2

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

Vu0364739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe