CID 9845148

Pnu-142633

Structural Information

Molecular Formula
C24H30N4O3
SMILES
CNC(=O)C1=CC2=C(C=C1)[C@@H](OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1
InChIKey
PNTVCCRNJOGKGA-QFIPXVFZSA-N
Compound name
(1S)-1-[2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

160
Patents

422.23178 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.23906 204.9
[M+Na]+ 445.22100 215.4
[M+NH4]+ 440.26560 210.4
[M+K]+ 461.19494 209.1
[M-H]- 421.22450 211.5
[M+Na-2H]- 443.20645 209.3
[M]+ 422.23123 207.9
[M]- 422.23233 207.9
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