CID 3077281

1-oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(4,4-bis(4-fluorophenyl)butyl)-3-heptyl-4-methylene-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C31H40F2N2O2
SMILES
CCCCC(CC)N1C(=C)C2(CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC1=O
InChI
InChI=1S/C31H40F2N2O2/c1-4-6-8-28(5-2)35-23(3)31(37-30(35)36)18-21-34(22-19-31)20-7-9-29(24-10-14-26(32)15-11-24)25-12-16-27(33)17-13-25/h10-17,28-29H,3-9,18-22H2,1-2H3
InChIKey
SWJZBMQLUUUSMP-UHFFFAOYSA-N
Compound name
8-[4,4-bis(4-fluorophenyl)butyl]-3-heptan-3-yl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.3058 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.31308 231.8
[M+Na]+ 533.29502 234.4
[M-H]- 509.29852 236.7
[M+NH4]+ 528.33962 237.4
[M+K]+ 549.26896 227.5
[M+H-H2O]+ 493.30306 218.1
[M+HCOO]- 555.30400 239.3
[M+CH3COO]- 569.31965 246.1
[M+Na-2H]- 531.28047 222.5
[M]+ 510.30525 227.5
[M]- 510.30635 227.5
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.