CID 379936

Nsc665128

Structural Information

Molecular Formula
C31H29N3O
SMILES
CC(=O)CCNC1=CC=C(C=C1)C2=CC(=NC3=C2C4=CC=CC=C4C=C3)C5=CC=C(C=C5)N(C)C
InChI
InChI=1S/C31H29N3O/c1-21(35)18-19-32-25-13-8-23(9-14-25)28-20-30(24-10-15-26(16-11-24)34(2)3)33-29-17-12-22-6-4-5-7-27(22)31(28)29/h4-17,20,32H,18-19H2,1-3H3
InChIKey
ZRCFZLFZSNNYPA-UHFFFAOYSA-N
Compound name
4-[4-[3-[4-(dimethylamino)phenyl]benzo[f]quinolin-1-yl]anilino]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.23105 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.23833 217.2
[M+Na]+ 482.22027 223.1
[M-H]- 458.22377 227.6
[M+NH4]+ 477.26487 225.2
[M+K]+ 498.19421 215.7
[M+H-H2O]+ 442.22831 203.7
[M+HCOO]- 504.22925 237.2
[M+CH3COO]- 518.24490 224.8
[M+Na-2H]- 480.20572 220.9
[M]+ 459.23050 219.6
[M]- 459.23160 219.6
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.