CID 44230999

Omidenepag isopropyl

Structural Information

Molecular Formula
C26H28N6O4S
SMILES
CC(C)OC(=O)CNC1=CC=CC(=N1)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4
InChI
InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)
InChIKey
VIQCWEGEHRBLAC-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[[6-[[(4-pyrazol-1-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

35
References

118
Patents

520.1893 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.19658 220.0
[M+Na]+ 543.17852 223.7
[M-H]- 519.18202 229.0
[M+NH4]+ 538.22312 221.5
[M+K]+ 559.15246 218.7
[M+H-H2O]+ 503.18656 207.7
[M+HCOO]- 565.18750 233.7
[M+CH3COO]- 579.20315 246.1
[M+Na-2H]- 541.16397 221.8
[M]+ 520.18875 224.9
[M]- 520.18985 224.9
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.