CID 44573337

Chembl499109

Structural Information

Molecular Formula
C37H44N4O3
SMILES
CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(C6=CC=C(C=C6)OC)C(=O)O)C7=CC=CC=C7
InChI
InChI=1S/C37H44N4O3/c1-26-38-33-10-6-7-11-34(33)41(26)31-24-29-14-15-30(25-31)40(29)23-20-37(28-8-4-3-5-9-28)18-21-39(22-19-37)35(36(42)43)27-12-16-32(44-2)17-13-27/h3-13,16-17,29-31,35H,14-15,18-25H2,1-2H3,(H,42,43)/t29-,30+,31?,35?
InChIKey
PQQXVQHDJSFGPZ-TZKCEWJXSA-N
Compound name
2-(4-methoxyphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

592.3414 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.34868 243.2
[M+Na]+ 615.33062 243.8
[M-H]- 591.33412 250.9
[M+NH4]+ 610.37522 245.8
[M+K]+ 631.30456 236.0
[M+H-H2O]+ 575.33866 228.2
[M+HCOO]- 637.33960 246.8
[M+CH3COO]- 651.35525 245.1
[M+Na-2H]- 613.31607 234.5
[M]+ 592.34085 238.9
[M]- 592.34195 238.9
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.