CID 3041437

54087-64-8

Structural Information

Molecular Formula
C23H27N3O2
SMILES
C1CCN(C1)CCCC(=O)NC2=CC=C(C=C2)C3C4=CC=CC=C4CC(=O)N3
InChI
InChI=1S/C23H27N3O2/c27-21(8-5-15-26-13-3-4-14-26)24-19-11-9-17(10-12-19)23-20-7-2-1-6-18(20)16-22(28)25-23/h1-2,6-7,9-12,23H,3-5,8,13-16H2,(H,24,27)(H,25,28)
InChIKey
XAOKDTXQXNZCQV-UHFFFAOYSA-N
Compound name
N-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-1-yl)phenyl]-4-pyrrolidin-1-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.21033 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.217606 191.7
[M+Na]+ 400.199548 194.2
[M-H]- 376.203054 196.7
[M+NH4]+ 395.244153 201.6
[M+K]+ 416.173488 187.2
[M+H-H2O]+ 360.207590 180.9
[M+HCOO]- 422.208531 205.7
[M+CH3COO]- 436.224181 198.6
[M+Na-2H]- 398.184996 190.6
[M]+ 377.20978142 185.4
[M]- 377.21087858 185.4
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

No patent data available for this compound.