CID 438999

Nsc695939

Structural Information

Molecular Formula
C35H33ClN6O2
SMILES
CN(CCCNC1=C2C3=C(C=C1)N=CN3C4=CC=CC=C4C2=O)CCCNC5=C6C=C(C=CC6=NC7=C5C=CC(=C7)Cl)OC
InChI
InChI=1S/C35H33ClN6O2/c1-41(18-6-16-38-33-24-11-9-22(36)19-30(24)40-27-12-10-23(44-2)20-26(27)33)17-5-15-37-28-13-14-29-34-32(28)35(43)25-7-3-4-8-31(25)42(34)21-39-29/h3-4,7-14,19-21,37H,5-6,15-18H2,1-2H3,(H,38,40)
InChIKey
URNPZPRBVNQCKG-UHFFFAOYSA-N
Compound name
10-[3-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl-methylamino]propylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.23535 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.24263 243.3
[M+Na]+ 627.22457 251.6
[M-H]- 603.22807 250.6
[M+NH4]+ 622.26917 248.7
[M+K]+ 643.19851 243.0
[M+H-H2O]+ 587.23261 228.7
[M+HCOO]- 649.23355 256.1
[M+CH3COO]- 663.24920 248.7
[M+Na-2H]- 625.21002 249.4
[M]+ 604.23480 255.2
[M]- 604.23590 255.2
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.