CID 139032789

2u93kf8fpj

Structural Information

Molecular Formula
C22H28N4O
SMILES
CC(C)CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CC(C#N)C(=O)N
InChI
InChI=1S/C22H28N4O/c1-13(2)11-26-12-14(6-15(9-23)22(24)27)7-18-17-4-3-5-19-21(17)16(10-25-19)8-20(18)26/h3-5,10,13-15,18,20,25H,6-8,11-12H2,1-2H3,(H2,24,27)/t14-,15?,18-,20-/m1/s1
InChIKey
IPAFISRNGJMNGW-YPRAWBIMSA-N
Compound name
3-[(6aR,9S,10aR)-7-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.22632 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23360 193.5
[M+Na]+ 387.21554 200.2
[M-H]- 363.21904 192.1
[M+NH4]+ 382.26014 205.2
[M+K]+ 403.18948 190.4
[M+H-H2O]+ 347.22358 178.8
[M+HCOO]- 409.22452 200.2
[M+CH3COO]- 423.24017 198.7
[M+Na-2H]- 385.20099 191.0
[M]+ 364.22577 185.1
[M]- 364.22687 185.1
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.