CID 129019915

Schembl18728272

Structural Information

Molecular Formula
C43H49ClN4O6
SMILES
CC1=C(C=CC=C1C2=C(C(=CC=C2)OCCCN3CCC(CC3)O)C)COC4=C(C=C(C(=C4)OCC5=CC(=CN=C5)C#N)CN6CCCCC6C(=O)O)Cl
InChI
InChI=1S/C43H49ClN4O6/c1-29-33(8-5-9-36(29)37-10-6-12-40(30(37)2)52-19-7-15-47-17-13-35(49)14-18-47)28-54-42-22-41(53-27-32-20-31(23-45)24-46-25-32)34(21-38(42)44)26-48-16-4-3-11-39(48)43(50)51/h5-6,8-10,12,20-22,24-25,35,39,49H,3-4,7,11,13-19,26-28H2,1-2H3,(H,50,51)
InChIKey
VDKPFVAEXSRQOY-UHFFFAOYSA-N
Compound name
1-[[5-chloro-2-[(5-cyanopyridin-3-yl)methoxy]-4-[[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

752.33405 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.34133 273.5
[M+Na]+ 775.32327 275.3
[M-H]- 751.32677 277.9
[M+NH4]+ 770.36787 263.3
[M+K]+ 791.29721 264.6
[M+H-H2O]+ 735.33131 250.4
[M+HCOO]- 797.33225 269.9
[M+CH3COO]- 811.34790 270.7
[M+Na-2H]- 773.30872 262.7
[M]+ 752.33350 267.4
[M]- 752.33460 267.4
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

patents stripe