CID 472178

Temacrazine

Structural Information

Molecular Formula
C36H34N10O2
SMILES
C1CN(CCN1CCCNC2=C3C4=C(C=C2)N=NN4C5=CC=CC=C5C3=O)CCCNC6=C7C8=C(C=C6)N=NN8C9=CC=CC=C9C7=O
InChI
InChI=1S/C36H34N10O2/c47-35-23-7-1-3-9-29(23)45-33-27(39-41-45)13-11-25(31(33)35)37-15-5-17-43-19-21-44(22-20-43)18-6-16-38-26-12-14-28-34-32(26)36(48)24-8-2-4-10-30(24)46(34)42-40-28/h1-4,7-14,37-38H,5-6,15-22H2
InChIKey
BESDYXOPYOAWRZ-UHFFFAOYSA-N
Compound name
10-[3-[4-[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]piperazin-1-yl]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

2
References

188
Patents

638.2866 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.29388 235.4
[M+Na]+ 661.27582 242.9
[M-H]- 637.27932 240.2
[M+NH4]+ 656.32042 234.0
[M+K]+ 677.24976 231.8
[M+H-H2O]+ 621.28386 219.1
[M+HCOO]- 683.28480 243.0
[M+CH3COO]- 697.30045 238.1
[M+Na-2H]- 659.26127 240.0
[M]+ 638.28605 241.7
[M]- 638.28715 241.7
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.