CID 136056750

Einecs 279-385-4

Structural Information

Molecular Formula
C43H57N15O5S
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC(=CC=C2)N=NC3=C(C=C(C(=C3)C)N=NC4=CC(=C(C=C4O)O)N=NC5=C(C=CC(=C5)S(=O)(=O)N)O)C)NCCCN(CC)CC
InChI
InChI=1S/C43H57N15O5S/c1-7-57(8-2)20-12-18-45-41-48-42(46-19-13-21-58(9-3)10-4)50-43(49-41)47-30-14-11-15-31(24-30)51-52-33-22-29(6)34(23-28(33)5)53-55-36-26-37(40(61)27-39(36)60)56-54-35-25-32(64(44,62)63)16-17-38(35)59/h11,14-17,22-27,59-61H,7-10,12-13,18-21H2,1-6H3,(H2,44,62,63)(H3,45,46,47,48,49,50)
InChIKey
LTTPTNRCOMKAQA-UHFFFAOYSA-N
Compound name
3-[[5-[[4-[[3-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

895.4388 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.44608 295.6
[M+Na]+ 918.42802 302.2
[M+NH4]+ 913.47262 301.8
[M+K]+ 934.40196 293.3
[M-H]- 894.43152 296.6
[M+Na-2H]- 916.41347 315.7
[M]+ 895.43825 300.8
[M]- 895.43935 300.8
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.