CID 155805

Desmethylastemizole

Structural Information

Molecular Formula
C27H29FN4O
SMILES
C1CN(CCC1NC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)CCC5=CC=C(C=C5)O
InChI
InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
InChIKey
LAGYWHSFHIMTPE-UHFFFAOYSA-N
Compound name
4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

212
Patents

444.23254 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.239816 208.3
[M+Na]+ 467.221758 213.8
[M-H]- 443.225264 214.7
[M+NH4]+ 462.266363 214.3
[M+K]+ 483.195698 204.3
[M+H-H2O]+ 427.229800 194.2
[M+HCOO]- 489.230741 222.7
[M+CH3COO]- 503.246391 214.6
[M+Na-2H]- 465.207206 208.1
[M]+ 444.23199142 204.4
[M]- 444.23308858 204.4
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