CID 3077291

1,3-dioxa-8-azaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-4-methylene-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C24H25F2NO3
SMILES
C=C1C2(CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC(=O)O1
InChI
InChI=1S/C24H25F2NO3/c1-17-24(30-23(28)29-17)12-15-27(16-13-24)14-2-3-22(18-4-8-20(25)9-5-18)19-6-10-21(26)11-7-19/h4-11,22H,1-3,12-16H2
InChIKey
RINGGRQYDNFYMI-UHFFFAOYSA-N
Compound name
8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

413.18024 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18752 201.3
[M+Na]+ 436.16946 206.9
[M-H]- 412.17296 209.4
[M+NH4]+ 431.21406 211.0
[M+K]+ 452.14340 202.6
[M+H-H2O]+ 396.17750 189.7
[M+HCOO]- 458.17844 213.0
[M+CH3COO]- 472.19409 209.2
[M+Na-2H]- 434.15491 198.1
[M]+ 413.17969 196.6
[M]- 413.18079 196.6
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

patents stripe