CID 3084932

Furo[3,4-b]pyridin-7(5h)-one, 5,5-bis(1-ethyl-2-methyl-1h-indol-3-yl)-

Structural Information

Molecular Formula
C29H27N3O2
SMILES
CCN1C(=C(C2=CC=CC=C21)C3(C4=C(C(=O)O3)N=CC=C4)C5=C(N(C6=CC=CC=C65)CC)C)C
InChI
InChI=1S/C29H27N3O2/c1-5-31-18(3)25(20-12-7-9-15-23(20)31)29(22-14-11-17-30-27(22)28(33)34-29)26-19(4)32(6-2)24-16-10-8-13-21(24)26/h7-17H,5-6H2,1-4H3
InChIKey
UXFQRLQOVIFPQK-UHFFFAOYSA-N
Compound name
5,5-bis(1-ethyl-2-methylindol-3-yl)furo[3,4-b]pyridin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

449.21033 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.21761 212.9
[M+Na]+ 472.19955 226.6
[M-H]- 448.20305 225.1
[M+NH4]+ 467.24415 227.5
[M+K]+ 488.17349 219.3
[M+H-H2O]+ 432.20759 203.6
[M+HCOO]- 494.20853 231.6
[M+CH3COO]- 508.22418 223.8
[M+Na-2H]- 470.18500 209.7
[M]+ 449.20978 221.9
[M]- 449.21088 221.9
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

patents stripe