CID 457880

Wmc-43

Structural Information

Molecular Formula
C33H29N9O2
SMILES
CN(CCCNC1=C2C3=C(C=C1)N=NN3C4=CC=CC=C4C2=O)CCCNC5=C6C7=C(C=C5)N=NN7C8=CC=CC=C8C6=O
InChI
InChI=1S/C33H29N9O2/c1-40(18-6-16-34-22-12-14-24-30-28(22)32(43)20-8-2-4-10-26(20)41(30)38-36-24)19-7-17-35-23-13-15-25-31-29(23)33(44)21-9-3-5-11-27(21)42(31)39-37-25/h2-5,8-15,34-35H,6-7,16-19H2,1H3
InChIKey
PJYHBRRGBYDCST-UHFFFAOYSA-N
Compound name
10-[3-[methyl-[3-[(8-oxo-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-10-yl)amino]propyl]amino]propylamino]-1,14,15-triazatetracyclo[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

3
Patents

583.24445 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.25173 227.8
[M+Na]+ 606.23367 237.1
[M-H]- 582.23717 234.3
[M+NH4]+ 601.27827 232.0
[M+K]+ 622.20761 228.4
[M+H-H2O]+ 566.24171 213.6
[M+HCOO]- 628.24265 243.5
[M+CH3COO]- 642.25830 233.6
[M+Na-2H]- 604.21912 236.2
[M]+ 583.24390 239.5
[M]- 583.24500 239.5
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.