CID 362923

Nsc627399

Structural Information

Molecular Formula
C21H18N2O3
SMILES
COC(=O)C(CC(=O)C1=CNC2=CC=CC=C21)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C21H18N2O3/c1-26-21(25)15(16-11-22-18-8-4-2-6-13(16)18)10-20(24)17-12-23-19-9-5-3-7-14(17)19/h2-9,11-12,15,22-23H,10H2,1H3
InChIKey
KTTWMXBEEVXUSC-UHFFFAOYSA-N
Compound name
methyl 2,4-bis(1H-indol-3-yl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.13174 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 181.8
[M+Na]+ 369.120958 189.6
[M-H]- 345.124464 186.3
[M+NH4]+ 364.165563 196.0
[M+K]+ 385.094898 183.6
[M+H-H2O]+ 329.129000 173.9
[M+HCOO]- 391.129941 199.9
[M+CH3COO]- 405.145591 191.8
[M+Na-2H]- 367.106406 182.7
[M]+ 346.13119142 184.4
[M]- 346.13228858 184.4
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.