CID 127728

Fg-5893

Structural Information

Molecular Formula
C27H29F2N3O2
SMILES
COC(=O)C1=C(N=CC=C1)N2CCN(CC2)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C27H29F2N3O2/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h2,4,6-14,24H,3,5,15-19H2,1H3
InChIKey
NDCPNKXUTJGQQC-UHFFFAOYSA-N
Compound name
methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

16
Patents

465.22278 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.23006 216.4
[M+Na]+ 488.21200 219.6
[M-H]- 464.21550 220.5
[M+NH4]+ 483.25660 218.8
[M+K]+ 504.18594 211.9
[M+H-H2O]+ 448.22004 200.1
[M+HCOO]- 510.22098 226.3
[M+CH3COO]- 524.23663 221.0
[M+Na-2H]- 486.19745 212.8
[M]+ 465.22223 211.6
[M]- 465.22333 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe