CID 52912218

Izilendustat

Structural Information

Molecular Formula
C22H28ClN3O4
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=C(C(=O)N(C=C2)CC3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C22H28ClN3O4/c1-22(2,3)30-21(29)25-12-10-24(11-13-25)15-17-8-9-26(20(28)19(17)27)14-16-4-6-18(23)7-5-16/h4-9,27H,10-15H2,1-3H3
InChIKey
UPJZLOCUUOIMNC-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[1-[(4-chlorophenyl)methyl]-3-hydroxy-2-oxopyridin-4-yl]methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

99
Patents

433.17682 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.18410 204.6
[M+Na]+ 456.16604 210.9
[M-H]- 432.16954 208.5
[M+NH4]+ 451.21064 210.3
[M+K]+ 472.13998 204.9
[M+H-H2O]+ 416.17408 193.9
[M+HCOO]- 478.17502 211.5
[M+CH3COO]- 492.19067 224.3
[M+Na-2H]- 454.15149 203.6
[M]+ 433.17627 206.2
[M]- 433.17737 206.2
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