CID 9808666

Braco-19

Structural Information

Molecular Formula
C35H43N7O2
SMILES
CN(C)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)NC(=O)CCN5CCCC5)NC(=O)CCN6CCCC6
InChI
InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)
InChIKey
RKPYSYRMIXRZJT-UHFFFAOYSA-N
Compound name
N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

86
References

267
Patents

593.34784 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.35512 244.4
[M+Na]+ 616.33706 253.3
[M+NH4]+ 611.38166 249.1
[M+K]+ 632.31100 249.4
[M-H]- 592.34056 252.6
[M+Na-2H]- 614.32251 250.3
[M]+ 593.34729 247.5
[M]- 593.34839 247.5
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