CID 5279947

Schembl1473257

Structural Information

Molecular Formula
C29H27N7O4
SMILES
CC1=CC(=NN1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=NN=C(O6)C)CC4)OC
InChI
InChI=1S/C29H27N7O4/c1-16-13-21(34-32-16)25-26-24(22(39-3)15-31-25)20(14-30-26)27(37)29(38)36-11-9-19(10-12-36)23(18-7-5-4-6-8-18)28-35-33-17(2)40-28/h4-8,13-15,30H,9-12H2,1-3H3,(H,32,34)
InChIKey
GLGOHAAAMNVQKC-UHFFFAOYSA-N
Compound name
1-[4-methoxy-7-(5-methyl-1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

537.21246 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.21974 220.8
[M+Na]+ 560.20168 226.9
[M-H]- 536.20518 229.7
[M+NH4]+ 555.24628 219.3
[M+K]+ 576.17562 220.5
[M+H-H2O]+ 520.20972 209.4
[M+HCOO]- 582.21066 229.3
[M+CH3COO]- 596.22631 225.9
[M+Na-2H]- 558.18713 212.4
[M]+ 537.21191 221.5
[M]- 537.21301 221.6
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.