CID 439005

Nsc695942

Structural Information

Molecular Formula
C36H33N7O5
SMILES
C1CN(CCN1CCCNC2=C3C4=C(C=C2)N=CN4C5=CC=CC=C5C3=O)CCCN6C(=O)C7=CC=CC8=CC(=CC(=C87)C6=O)[N+](=O)[O-]
InChI
InChI=1S/C36H33N7O5/c44-34-25-7-1-2-9-30(25)42-22-38-29-11-10-28(32(34)33(29)42)37-12-4-13-39-16-18-40(19-17-39)14-5-15-41-35(45)26-8-3-6-23-20-24(43(47)48)21-27(31(23)26)36(41)46/h1-3,6-11,20-22,37H,4-5,12-19H2
InChIKey
QWYVHPGUXNHJPF-UHFFFAOYSA-N
Compound name
5-nitro-2-[3-[4-[3-[(8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]piperazin-1-yl]propyl]benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

47
Patents

643.25433 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.26161 247.4
[M+Na]+ 666.24355 248.9
[M-H]- 642.24705 252.2
[M+NH4]+ 661.28815 244.8
[M+K]+ 682.21749 236.7
[M+H-H2O]+ 626.25159 233.6
[M+HCOO]- 688.25253 253.4
[M+CH3COO]- 702.26818 269.5
[M+Na-2H]- 664.22900 252.3
[M]+ 643.25378 248.1
[M]- 643.25488 248.1
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.