CID 3058114

74627-30-8

Structural Information

Molecular Formula
C25H26N4O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C25H26N4O/c1-29-15-16(10-17(13-26)25(30)28-19-6-3-2-4-7-19)11-21-20-8-5-9-22-24(20)18(14-27-22)12-23(21)29/h2-9,14,16-17,21,23,27H,10-12,15H2,1H3,(H,28,30)/t16-,17?,21?,23-/m1/s1
InChIKey
AYRDUEDQHCHKII-MZZQMFSYSA-N
Compound name
3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyano-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.21066 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21794 200.4
[M+Na]+ 421.19988 207.7
[M-H]- 397.20338 201.6
[M+NH4]+ 416.24448 210.5
[M+K]+ 437.17382 195.4
[M+H-H2O]+ 381.20792 184.1
[M+HCOO]- 443.20886 208.7
[M+CH3COO]- 457.22451 205.5
[M+Na-2H]- 419.18533 200.2
[M]+ 398.21011 191.8
[M]- 398.21121 191.8
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.