CID 439007

Nsc695943

Structural Information

Molecular Formula
C34H32N10O2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=CC4=C3N2N=N4)NCCCNCCNCCCNC5=C6C7=C(C=C5)N=NN7C8=CC=CC=C8C6=O
InChI
InChI=1S/C34H32N10O2/c45-33-21-7-1-3-9-27(21)43-31-25(39-41-43)13-11-23(29(31)33)37-17-5-15-35-19-20-36-16-6-18-38-24-12-14-26-32-30(24)34(46)22-8-2-4-10-28(22)44(32)42-40-26/h1-4,7-14,35-38H,5-6,15-20H2
InChIKey
WQPZZHLSIKCAAT-UHFFFAOYSA-N
Compound name
10-[3-[2-[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]propylamino]ethylamino]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

0
Patents

612.271 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.27828 224.6
[M+Na]+ 635.26022 232.7
[M-H]- 611.26372 230.0
[M+NH4]+ 630.30482 227.1
[M+K]+ 651.23416 223.6
[M+H-H2O]+ 595.26826 211.0
[M+HCOO]- 657.26920 240.9
[M+CH3COO]- 671.28485 229.7
[M+Na-2H]- 633.24567 235.7
[M]+ 612.27045 235.5
[M]- 612.27155 235.5
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.