CID 3066467

110406-46-7

Structural Information

Molecular Formula
C30H32ClN3O
SMILES
C1CC(CCN(C1)CCCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H32ClN3O/c31-25-16-14-24(15-17-25)22-29-27-12-4-5-13-28(27)30(35)34(32-29)26-11-7-20-33(21-18-26)19-6-10-23-8-2-1-3-9-23/h1-5,8-9,12-17,26H,6-7,10-11,18-22H2
InChIKey
DFSXXUXMUKNPCR-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-(3-phenylpropyl)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 225.6
[M+Na]+ 508.21262 231.5
[M-H]- 484.21612 233.6
[M+NH4]+ 503.25722 229.6
[M+K]+ 524.18656 225.8
[M+H-H2O]+ 468.22066 211.0
[M+HCOO]- 530.22160 233.6
[M+CH3COO]- 544.23725 230.7
[M+Na-2H]- 506.19807 224.6
[M]+ 485.22285 222.0
[M]- 485.22395 222.0
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.