PubChemLite - 134069-99-1 (C28H36F2N2O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)OC2(C1(C)O)CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

InChI

InChI=1S/C28H36F2N2O3/c1-3-4-18-32-26(33)35-28(27(32,2)34)15-19-31(20-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h7-14,25,34H,3-6,15-20H2,1-2H3

InChIKey

KWYZAOLBJXZIQM-UHFFFAOYSA-N

Compound name

8-[4,4-bis(4-fluorophenyl)butyl]-3-butyl-4-hydroxy-4-methyl-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]+	487.27668	221.0
[M+Na]+	509.25862	225.7
[M-H]-	485.26212	225.6
[M+NH4]+	504.30322	229.3
[M+K]+	525.23256	219.8
[M+H-H2O]+	469.26666	208.3
[M+HCOO]-	531.26760	229.2
[M+CH3COO]-	545.28325	236.7
[M+Na-2H]-	507.24407	215.7
[M]+	486.26885	217.3
[M]-	486.26995	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.27668

221.0

[M+Na]+

509.25862

225.7

[M-H]-

485.26212

225.6

[M+NH4]+

504.30322

229.3

[M+K]+

525.23256

219.8

[M+H-H2O]+

469.26666

208.3

[M+HCOO]-

531.26760

229.2

[M+CH3COO]-

545.28325

236.7

[M+Na-2H]-

507.24407

215.7

[M]+

486.26885

217.3

[M]-

486.26995

217.3

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

134069-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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