CID 102445147

Unii-9e5ap646w3

Structural Information

Molecular Formula
C24H31N5O
SMILES
CN1CCN(CC1)C(=O)C(C[C@@H]2C[C@H]3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C)C#N
InChI
InChI=1S/C24H31N5O/c1-27-6-8-29(9-7-27)24(30)17(13-25)10-16-11-20-19-4-3-5-21-23(19)18(14-26-21)12-22(20)28(2)15-16/h3-5,14,16-17,20,22,26H,6-12,15H2,1-2H3/t16-,17?,20-,22-/m1/s1
InChIKey
DHWNRQQNPIIQQA-UCQBSIRWSA-N
Compound name
2-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.25287 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.26015 197.7
[M+Na]+ 428.24209 203.7
[M-H]- 404.24559 195.7
[M+NH4]+ 423.28669 205.2
[M+K]+ 444.21603 192.1
[M+H-H2O]+ 388.25013 180.0
[M+HCOO]- 450.25107 199.0
[M+CH3COO]- 464.26672 201.2
[M+Na-2H]- 426.22754 194.2
[M]+ 405.25232 186.8
[M]- 405.25342 186.8
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.