CID 3066520

4-(4-methylbenzyl)-2-(hexahydro-1-benzylazepin-4-yl)-1-(2h)-phthalazinone

Structural Information

Molecular Formula
C29H31N3O
SMILES
CC1=CC=C(C=C1)CC2=NN(C(=O)C3=CC=CC=C32)C4CCCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C29H31N3O/c1-22-13-15-23(16-14-22)20-28-26-11-5-6-12-27(26)29(33)32(30-28)25-10-7-18-31(19-17-25)21-24-8-3-2-4-9-24/h2-6,8-9,11-16,25H,7,10,17-21H2,1H3
InChIKey
BYCRIEOMHORWBN-UHFFFAOYSA-N
Compound name
2-(1-benzylazepan-4-yl)-4-[(4-methylphenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

437.2467 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.25398 216.2
[M+Na]+ 460.23592 221.1
[M-H]- 436.23942 225.0
[M+NH4]+ 455.28052 221.1
[M+K]+ 476.20986 216.6
[M+H-H2O]+ 420.24396 202.6
[M+HCOO]- 482.24490 228.8
[M+CH3COO]- 496.26055 222.1
[M+Na-2H]- 458.22137 216.1
[M]+ 437.24615 210.1
[M]- 437.24725 210.1
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

patents stripe