CID 9910352

Sb269652

Structural Information

Molecular Formula
C27H30N4O
SMILES
C1CC(CCC1CCN2CCC3=C(C2)C=C(C=C3)C#N)NC(=O)C4=CC5=CC=CC=C5N4
InChI
InChI=1S/C27H30N4O/c28-17-20-5-8-21-12-14-31(18-23(21)15-20)13-11-19-6-9-24(10-7-19)29-27(32)26-16-22-3-1-2-4-25(22)30-26/h1-5,8,15-16,19,24,30H,6-7,9-14,18H2,(H,29,32)
InChIKey
JGLGOAQPUQITLD-UHFFFAOYSA-N
Compound name
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

2
Patents

426.24197 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24925 206.4
[M+Na]+ 449.23119 212.5
[M-H]- 425.23469 209.3
[M+NH4]+ 444.27579 213.9
[M+K]+ 465.20513 199.5
[M+H-H2O]+ 409.23923 188.8
[M+HCOO]- 471.24017 215.0
[M+CH3COO]- 485.25582 210.6
[M+Na-2H]- 447.21664 204.5
[M]+ 426.24142 194.7
[M]- 426.24252 194.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe