102504-81-4 (C29H38FN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1CN(C2(C1=O)CCN(CC2)CCCC3(OCCO3)C4=CC=C(C=C4)F)C5=CC=CC=C5

InChI

InChI=1S/C29H38FN3O3/c1-23(2)21-32-22-33(26-7-4-3-5-8-26)28(27(32)34)14-17-31(18-15-28)16-6-13-29(35-19-20-36-29)24-9-11-25(30)12-10-24/h3-5,7-12,23H,6,13-22H2,1-2H3

InChIKey

UGPDZVNNGGGPCY-UHFFFAOYSA-N

Compound name

8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-3-(2-methylpropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

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]+	496.297006	221.8
[M+Na]+	518.278948	224.7
[M-H]-	494.282454	230.9
[M+NH4]+	513.323553	228.5
[M+K]+	534.252888	220.8
[M+H-H2O]+	478.286990	208.9
[M+HCOO]-	540.287931	229.2
[M+CH3COO]-	554.303581	227.1
[M+Na-2H]-	516.264396	214.4
[M]+	495.28918142	217.3
[M]-	495.29027858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.297006

221.8

[M+Na]+

518.278948

224.7

[M-H]-

494.282454

230.9

[M+NH4]+

513.323553

228.5

[M+K]+

534.252888

220.8

[M+H-H2O]+

478.286990

208.9

[M+HCOO]-

540.287931

229.2

[M+CH3COO]-

554.303581

227.1

[M+Na-2H]-

516.264396

214.4

[M]+

495.28918142

217.3

[M]-

495.29027858

217.3

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

102504-81-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe