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

810
References

32361
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.