CID 5279928

Schembl1475474

Structural Information

Molecular Formula
C31H29N7O4
SMILES
CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCC(=C(C5=CC=CC=C5)C6=CN=CC(=C6)CO)CC4)OC
InChI
InChI=1S/C31H29N7O4/c1-19-35-18-38(36-19)30-28-27(25(42-2)16-34-30)24(15-33-28)29(40)31(41)37-10-8-22(9-11-37)26(21-6-4-3-5-7-21)23-12-20(17-39)13-32-14-23/h3-7,12-16,18,33,39H,8-11,17H2,1-2H3
InChIKey
YNYDJTPOSRCNKR-UHFFFAOYSA-N
Compound name
1-[4-[[5-(hydroxymethyl)pyridin-3-yl]-phenylmethylidene]piperidin-1-yl]-2-[4-methoxy-7-(3-methyl-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

9
Patents

563.2281 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.23538 229.5
[M+Na]+ 586.21732 233.5
[M-H]- 562.22082 235.9
[M+NH4]+ 581.26192 225.7
[M+K]+ 602.19126 225.1
[M+H-H2O]+ 546.22536 215.6
[M+HCOO]- 608.22630 235.5
[M+CH3COO]- 622.24195 232.5
[M+Na-2H]- 584.20277 223.0
[M]+ 563.22755 227.5
[M]- 563.22865 227.5
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.