CID 3058117

74627-33-1

Structural Information

Molecular Formula
C26H28N4O
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)NCC5=CC=CC=C5
InChI
InChI=1S/C26H28N4O/c1-30-16-18(10-19(13-27)26(31)29-14-17-6-3-2-4-7-17)11-22-21-8-5-9-23-25(21)20(15-28-23)12-24(22)30/h2-9,15,18-19,22,24,28H,10-12,14,16H2,1H3,(H,29,31)/t18-,19?,22?,24-/m1/s1
InChIKey
XOSRPWNIEBLIHG-VHHZFHAKSA-N
Compound name
3-[(6aR,9S)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-benzyl-2-cyanopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.22632 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23360 204.2
[M+Na]+ 435.21554 211.0
[M-H]- 411.21904 205.2
[M+NH4]+ 430.26014 213.6
[M+K]+ 451.18948 198.6
[M+H-H2O]+ 395.22358 187.6
[M+HCOO]- 457.22452 212.1
[M+CH3COO]- 471.24017 208.8
[M+Na-2H]- 433.20099 203.5
[M]+ 412.22577 195.8
[M]- 412.22687 195.8
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.