CID 3046559

62367-91-3

Structural Information

Molecular Formula
C22H21NO3
SMILES
CC(=O)CCC(C(=O)C)C(=O)C1=C(NC2=CC=CC=C21)C3=CC=CC=C3
InChI
InChI=1S/C22H21NO3/c1-14(24)12-13-17(15(2)25)22(26)20-18-10-6-7-11-19(18)23-21(20)16-8-4-3-5-9-16/h3-11,17,23H,12-13H2,1-2H3
InChIKey
HAOKFTHJLHBUBN-UHFFFAOYSA-N
Compound name
3-(2-phenyl-1H-indole-3-carbonyl)heptane-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.15213 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 184.2
[M+Na]+ 370.14135 190.1
[M-H]- 346.14485 189.1
[M+NH4]+ 365.18595 197.4
[M+K]+ 386.11529 184.9
[M+H-H2O]+ 330.14939 176.0
[M+HCOO]- 392.15033 202.1
[M+CH3COO]- 406.16598 212.8
[M+Na-2H]- 368.12680 182.9
[M]+ 347.15158 186.1
[M]- 347.15268 186.1
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.