CID 5279810

Schembl12215288

Structural Information

Molecular Formula
C27H26N8O4
SMILES
CC1=CC2=C(C=C1)N=C(C=C2N3CCN(CC3)C(=O)C(=O)C4=CNC5=C4C(=CN=C5N6C=NC=N6)OC)OC
InChI
InChI=1S/C27H26N8O4/c1-16-4-5-19-17(10-16)20(11-22(32-19)39-3)33-6-8-34(9-7-33)27(37)25(36)18-12-29-24-23(18)21(38-2)13-30-26(24)35-15-28-14-31-35/h4-5,10-15,29H,6-9H2,1-3H3
InChIKey
YBZYKQIWMNDRRJ-UHFFFAOYSA-N
Compound name
1-[4-(2-methoxy-6-methylquinolin-4-yl)piperazin-1-yl]-2-[4-methoxy-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

526.2077 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.21498 224.3
[M+Na]+ 549.19692 232.4
[M-H]- 525.20042 229.5
[M+NH4]+ 544.24152 223.1
[M+K]+ 565.17086 224.4
[M+H-H2O]+ 509.20496 210.7
[M+HCOO]- 571.20590 232.1
[M+CH3COO]- 585.22155 229.0
[M+Na-2H]- 547.18237 220.9
[M]+ 526.20715 227.3
[M]- 526.20825 227.3
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.