CID 3066463

110406-44-5

Structural Information

Molecular Formula
C30H32ClN3O
SMILES
CC1=CC=C(C=C1)CCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H32ClN3O/c1-22-8-10-23(11-9-22)16-19-33-18-4-5-26(17-20-33)34-30(35)28-7-3-2-6-27(28)29(32-34)21-24-12-14-25(31)15-13-24/h2-3,6-15,26H,4-5,16-21H2,1H3
InChIKey
OUYHJYFECDUDOS-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-methylphenyl)ethyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.2234 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.23068 226.4
[M+Na]+ 508.21262 233.2
[M-H]- 484.21612 234.8
[M+NH4]+ 503.25722 230.7
[M+K]+ 524.18656 227.7
[M+H-H2O]+ 468.22066 212.0
[M+HCOO]- 530.22160 234.5
[M+CH3COO]- 544.23725 231.9
[M+Na-2H]- 506.19807 224.7
[M]+ 485.22285 223.3
[M]- 485.22395 223.3
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.