CID 2247

Astemizole

Structural Information

Molecular Formula
C28H31FN4O
SMILES
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
InChI
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
InChIKey
GXDALQBWZGODGZ-UHFFFAOYSA-N
Compound name
1-[(4-fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]benzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

809
References

31398
Patents

458.2482 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.25548 213.6
[M+Na]+ 481.23742 219.0
[M-H]- 457.24092 221.0
[M+NH4]+ 476.28202 219.5
[M+K]+ 497.21136 209.9
[M+H-H2O]+ 441.24546 198.7
[M+HCOO]- 503.24640 228.9
[M+CH3COO]- 517.26205 220.0
[M+Na-2H]- 479.22287 213.0
[M]+ 458.24765 211.6
[M]- 458.24875 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