CID 5279886

Schembl1473456

Structural Information

Molecular Formula
C31H28N6O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=CC=CC(=C5)CO)CC3)N6C=CN=N6
InChI
InChI=1S/C31H28N6O4/c1-41-25-18-33-30(37-15-12-34-35-37)28-27(25)24(17-32-28)29(39)31(40)36-13-10-22(11-14-36)26(21-7-3-2-4-8-21)23-9-5-6-20(16-23)19-38/h2-9,12,15-18,32,38H,10-11,13-14,19H2,1H3
InChIKey
ZMQGTKGNOURZJA-UHFFFAOYSA-N
Compound name
1-[4-[[3-(hydroxymethyl)phenyl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(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

9
Patents

548.2172 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.22448 225.2
[M+Na]+ 571.20642 228.5
[M-H]- 547.20992 232.4
[M+NH4]+ 566.25102 223.0
[M+K]+ 587.18036 220.5
[M+H-H2O]+ 531.21446 211.6
[M+HCOO]- 593.21540 232.7
[M+CH3COO]- 607.23105 228.7
[M+Na-2H]- 569.19187 219.5
[M]+ 548.21665 222.3
[M]- 548.21775 222.3
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.