PubChemLite - 1-oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-3-(phenylmethyl)- (C31H32F2N2O2)

Structural Information

Molecular Formula

SMILES

C=C1C2(CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC(=O)N1CC5=CC=CC=C5

InChI

InChI=1S/C31H32F2N2O2/c1-23-31(37-30(36)35(23)22-24-6-3-2-4-7-24)17-20-34(21-18-31)19-5-8-29(25-9-13-27(32)14-10-25)26-11-15-28(33)16-12-26/h2-4,6-7,9-16,29H,1,5,8,17-22H2

InChIKey

ATJISRBMSWCLFL-UHFFFAOYSA-N

Compound name

3-benzyl-8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-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]+	503.25048	228.0
[M+Na]+	525.23242	232.2
[M-H]-	501.23592	236.4
[M+NH4]+	520.27702	233.2
[M+K]+	541.20636	224.2
[M+H-H2O]+	485.24046	212.6
[M+HCOO]-	547.24140	237.5
[M+CH3COO]-	561.25705	232.9
[M+Na-2H]-	523.21787	221.3
[M]+	502.24265	221.5
[M]-	502.24375	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.25048

228.0

[M+Na]+

525.23242

232.2

[M-H]-

501.23592

236.4

[M+NH4]+

520.27702

233.2

[M+K]+

541.20636

224.2

[M+H-H2O]+

485.24046

212.6

[M+HCOO]-

547.24140

237.5

[M+CH3COO]-

561.25705

232.9

[M+Na-2H]-

523.21787

221.3

[M]+

502.24265

221.5

[M]-

502.24375

221.5

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

1-oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-3-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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