54080-20-5 (C29H38FN3O3)

Structural Information

Molecular Formula

SMILES

CCC(C)N1CN(C2(C1=O)CCN(CC2)CCCC3(OCCO3)C4=CC=C(C=C4)F)C5=CC=CC=C5

InChI

InChI=1S/C29H38FN3O3/c1-3-23(2)32-22-33(26-8-5-4-6-9-26)28(27(32)34)15-18-31(19-16-28)17-7-14-29(35-20-21-36-29)24-10-12-25(30)13-11-24/h4-6,8-13,23H,3,7,14-22H2,1-2H3

InChIKey

HAFZPHBBIIOXNG-UHFFFAOYSA-N

Compound name

3-butan-2-yl-8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-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.

54080-20-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe