PubChemLite - 134070-22-7 (C27H34F2N2O3)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)OC2(C1(C)O)CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

InChI

InChI=1S/C27H34F2N2O3/c1-3-16-31-25(32)34-27(26(31,2)33)14-18-30(19-15-27)17-4-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h6-13,24,33H,3-5,14-19H2,1-2H3

InChIKey

ZIKNPKCHZCLLBX-UHFFFAOYSA-N

Compound name

8-[4,4-bis(4-fluorophenyl)butyl]-4-hydroxy-4-methyl-3-propyl-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]+	473.26103	216.8
[M+Na]+	495.24297	221.9
[M-H]-	471.24647	221.7
[M+NH4]+	490.28757	225.7
[M+K]+	511.21691	216.3
[M+H-H2O]+	455.25101	204.3
[M+HCOO]-	517.25195	225.4
[M+CH3COO]-	531.26760	233.8
[M+Na-2H]-	493.22842	212.0
[M]+	472.25320	212.8
[M]-	472.25430	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.26103

216.8

[M+Na]+

495.24297

221.9

[M-H]-

471.24647

221.7

[M+NH4]+

490.28757

225.7

[M+K]+

511.21691

216.3

[M+H-H2O]+

455.25101

204.3

[M+HCOO]-

517.25195

225.4

[M+CH3COO]-

531.26760

233.8

[M+Na-2H]-

493.22842

212.0

[M]+

472.25320

212.8

[M]-

472.25430

212.8

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

134070-22-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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