CID 5279898

Schembl12752532

Structural Information

Molecular Formula
C30H26N6O3S
SMILES
CC1=NC(=CS1)C(=C2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4C5=NC=CN=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C30H26N6O3S/c1-18-35-23(17-40-18)25(19-6-4-3-5-7-19)20-8-12-36(13-9-20)30(38)29(37)21-14-33-28-26(21)24(39-2)16-34-27(28)22-15-31-10-11-32-22/h3-7,10-11,14-17,33H,8-9,12-13H2,1-2H3
InChIKey
FOTPNQBSXIJKDX-UHFFFAOYSA-N
Compound name
1-(4-methoxy-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)-phenylmethylidene]piperidin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

550.1787 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.18598 226.3
[M+Na]+ 573.16792 232.2
[M-H]- 549.17142 235.1
[M+NH4]+ 568.21252 226.2
[M+K]+ 589.14186 224.0
[M+H-H2O]+ 533.17596 214.9
[M+HCOO]- 595.17690 231.8
[M+CH3COO]- 609.19255 230.9
[M+Na-2H]- 571.15337 219.8
[M]+ 550.17815 226.5
[M]- 550.17925 226.5
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.