CID 3191

Ebastine

Structural Information

Molecular Formula
C32H39NO2
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
InChIKey
MJJALKDDGIKVBE-UHFFFAOYSA-N
Compound name
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

328
References

15831
Patents

469.29807 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.30535 221.0
[M+Na]+ 492.28729 220.4
[M-H]- 468.29079 229.2
[M+NH4]+ 487.33189 225.7
[M+K]+ 508.26123 214.2
[M+H-H2O]+ 452.29533 208.0
[M+HCOO]- 514.29627 232.6
[M+CH3COO]- 528.31192 237.6
[M+Na-2H]- 490.27274 218.3
[M]+ 469.29752 217.5
[M]- 469.29862 217.5
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