PubChemLite - 54286-36-1 (C25H29FN4O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)N1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C25H29FN4O3/c1-27-24(33)29-18-30(21-6-3-2-4-7-21)25(23(29)32)13-16-28(17-14-25)15-5-8-22(31)19-9-11-20(26)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3,(H,27,33)

InChIKey

OONUEIPUZLURQN-UHFFFAOYSA-N

Compound name

8-[4-(4-fluorophenyl)-4-oxobutyl]-N-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-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]+	453.22966	210.2
[M+Na]+	475.21160	213.6
[M-H]-	451.21510	215.5
[M+NH4]+	470.25620	217.5
[M+K]+	491.18554	207.5
[M+H-H2O]+	435.21964	197.2
[M+HCOO]-	497.22058	222.0
[M+CH3COO]-	511.23623	232.9
[M+Na-2H]-	473.19705	206.3
[M]+	452.22183	204.6
[M]-	452.22293	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22966

210.2

[M+Na]+

475.21160

213.6

[M-H]-

451.21510

215.5

[M+NH4]+

470.25620

217.5

[M+K]+

491.18554

207.5

[M+H-H2O]+

435.21964

197.2

[M+HCOO]-

497.22058

222.0

[M+CH3COO]-

511.23623

232.9

[M+Na-2H]-

473.19705

206.3

[M]+

452.22183

204.6

[M]-

452.22293

204.6

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

54286-36-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe