CID 66574564

Vibozilimod

Structural Information

Molecular Formula
C29H36ClN3O5
SMILES
CC(C)CC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)CN4CCC(CC4)(COCCOC)C(=O)O)Cl
InChI
InChI=1S/C29H36ClN3O5/c1-20(2)16-23-8-9-24(17-25(23)30)27-31-26(32-38-27)22-6-4-21(5-7-22)18-33-12-10-29(11-13-33,28(34)35)19-37-15-14-36-3/h4-9,17,20H,10-16,18-19H2,1-3H3,(H,34,35)
InChIKey
LIVCREVOSRJFDS-UHFFFAOYSA-N
Compound name
1-[[4-[5-[3-chloro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-4-(2-methoxyethoxymethyl)piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

541.2344 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.24168 229.9
[M+Na]+ 564.22362 233.6
[M-H]- 540.22712 237.0
[M+NH4]+ 559.26822 232.5
[M+K]+ 580.19756 229.0
[M+H-H2O]+ 524.23166 217.6
[M+HCOO]- 586.23260 236.1
[M+CH3COO]- 600.24825 244.8
[M+Na-2H]- 562.20907 224.6
[M]+ 541.23385 235.1
[M]- 541.23495 235.1
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.