CID 52994

74203-70-6

Structural Information

Molecular Formula
C26H31ClFNO3
SMILES
CCC1COC(OC12CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H31ClFNO3/c1-2-21-18-31-25(20-5-9-22(27)10-6-20)32-26(21)13-16-29(17-14-26)15-3-4-24(30)19-7-11-23(28)12-8-19/h5-12,21,25H,2-4,13-18H2,1H3
InChIKey
VRCGRVVZRKPABM-UHFFFAOYSA-N
Compound name
4-[2-(4-chlorophenyl)-5-ethyl-1,3-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-(4-fluorophenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.19766 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.20494 215.2
[M+Na]+ 482.18688 219.2
[M-H]- 458.19038 223.2
[M+NH4]+ 477.23148 221.8
[M+K]+ 498.16082 214.5
[M+H-H2O]+ 442.19492 202.7
[M+HCOO]- 504.19586 220.1
[M+CH3COO]- 518.21151 221.3
[M+Na-2H]- 480.17233 212.8
[M]+ 459.19711 212.9
[M]- 459.19821 212.9
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.