CID 40131

1,4-dioxa-8-azaspiro(4.5)decane-8-butanol, alpha,alpha-bis(4-fluorophenyl)-, hydrochloride

Structural Information

Molecular Formula
C23H27F2NO3
SMILES
C1CN(CCC12OCCO2)CCCC(C3=CC=C(C=C3)F)(C4=CC=C(C=C4)F)O
InChI
InChI=1S/C23H27F2NO3/c24-20-6-2-18(3-7-20)23(27,19-4-8-21(25)9-5-19)10-1-13-26-14-11-22(12-15-26)28-16-17-29-22/h2-9,27H,1,10-17H2
InChIKey
SISXOJQWCXWCDQ-UHFFFAOYSA-N
Compound name
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,1-bis(4-fluorophenyl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1959 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20318 196.9
[M+Na]+ 426.18512 200.7
[M-H]- 402.18862 203.2
[M+NH4]+ 421.22972 206.1
[M+K]+ 442.15906 197.1
[M+H-H2O]+ 386.19316 185.7
[M+HCOO]- 448.19410 206.5
[M+CH3COO]- 462.20975 204.1
[M+Na-2H]- 424.17057 197.6
[M]+ 403.19535 190.8
[M]- 403.19645 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.