CID 5279906

Schembl12752563

Structural Information

Molecular Formula
C29H27N7O4
SMILES
CC1=NN(C=C1)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/c1-17-9-14-36(34-17)27-25-24(22(39-3)16-31-27)21(15-30-25)26(37)29(38)35-12-10-20(11-13-35)23(19-7-5-4-6-8-19)28-33-32-18(2)40-28/h4-9,14-16,30H,10-13H2,1-3H3
InChIKey
BCFGHSWOSPRLON-UHFFFAOYSA-N
Compound name
1-[4-methoxy-7-(3-methylpyrazol-1-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

5
Patents

537.21246 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.21974 221.4
[M+Na]+ 560.20168 227.9
[M-H]- 536.20518 231.4
[M+NH4]+ 555.24628 220.4
[M+K]+ 576.17562 222.1
[M+H-H2O]+ 520.20972 209.6
[M+HCOO]- 582.21066 231.2
[M+CH3COO]- 596.22631 227.0
[M+Na-2H]- 558.18713 213.1
[M]+ 537.21191 223.6
[M]- 537.21301 223.6
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.