CID 3052028

Vufb-10534

Structural Information

Molecular Formula
C28H25ClF5NO
SMILES
C1CC(C2=C(C1C3=CC=C(C=C3)F)C=CC(=C2)F)N4CCC(CC4)(C5=CC(=C(C=C5)Cl)C(F)(F)F)O
InChI
InChI=1S/C28H25ClF5NO/c29-25-9-3-18(15-24(25)28(32,33)34)27(36)11-13-35(14-12-27)26-10-8-21(17-1-4-19(30)5-2-17)22-7-6-20(31)16-23(22)26/h1-7,9,15-16,21,26,36H,8,10-14H2
InChIKey
HHWGOVJDOODUBN-UHFFFAOYSA-N
Compound name
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[7-fluoro-4-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.1545 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.16178 227.9
[M+Na]+ 544.14372 235.7
[M-H]- 520.14722 230.9
[M+NH4]+ 539.18832 235.0
[M+K]+ 560.11766 224.9
[M+H-H2O]+ 504.15176 211.4
[M+HCOO]- 566.15270 228.0
[M+CH3COO]- 580.16835 232.1
[M+Na-2H]- 542.12917 223.4
[M]+ 521.15395 218.0
[M]- 521.15505 218.0
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.