CID 13935162

1-acridinol, 1,2,3,4-tetrahydro-9-((4,4-bis(3-fluorophenyl)butyl)amino)-, (e)-2-butenedioate (2:1) (salt)

Structural Information

Molecular Formula
C29H28F2N2O
SMILES
C1CC(C2=C(C3=CC=CC=C3N=C2C1)NCCCC(C4=CC(=CC=C4)F)C5=CC(=CC=C5)F)O
InChI
InChI=1S/C29H28F2N2O/c30-21-9-3-7-19(17-21)23(20-8-4-10-22(31)18-20)12-6-16-32-29-24-11-1-2-13-25(24)33-26-14-5-15-27(34)28(26)29/h1-4,7-11,13,17-18,23,27,34H,5-6,12,14-16H2,(H,32,33)
InChIKey
RMJNBGWBTQUGAS-UHFFFAOYSA-N
Compound name
9-[4,4-bis(3-fluorophenyl)butylamino]-1,2,3,4-tetrahydroacridin-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

458.21698 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.22426 212.9
[M+Na]+ 481.20620 217.4
[M-H]- 457.20970 217.3
[M+NH4]+ 476.25080 220.0
[M+K]+ 497.18014 208.0
[M+H-H2O]+ 441.21424 198.7
[M+HCOO]- 503.21518 224.5
[M+CH3COO]- 517.23083 218.3
[M+Na-2H]- 479.19165 213.3
[M]+ 458.21643 207.3
[M]- 458.21753 207.3
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