CID 136125587

Einecs 279-387-5

Structural Information

Molecular Formula
C43H57N15O7S
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC=C(C=C2)N=NC3=CC(=C(C=C3OC)N=NC4=C(C=CC(=C4O)N=NC5=C(C=CC(=C5)S(=O)(=O)N)O)O)OC)NCCCN(CC)CC
InChI
InChI=1S/C43H57N15O7S/c1-7-57(8-2)23-11-21-45-41-48-42(46-22-12-24-58(9-3)10-4)50-43(49-41)47-28-13-15-29(16-14-28)51-54-33-26-38(65-6)34(27-37(33)64-5)55-56-39-36(60)20-18-31(40(39)61)52-53-32-25-30(66(44,62)63)17-19-35(32)59/h13-20,25-27,59-61H,7-12,21-24H2,1-6H3,(H2,44,62,63)(H3,45,46,47,48,49,50)
InChIKey
LBVVLPVCNZVMDP-UHFFFAOYSA-N
Compound name
3-[[3-[[4-[[4-[[4,6-bis[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-4-hydroxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

927.4286 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.43588 310.1
[M+Na]+ 950.41782 317.4
[M-H]- 926.42132 308.0
[M+NH4]+ 945.46242 313.5
[M+K]+ 966.39176 307.9
[M+H-H2O]+ 910.42586 290.2
[M+HCOO]- 972.42680 313.0
[M+CH3COO]- 986.44245 314.6
[M+Na-2H]- 948.40327 342.8
[M]+ 927.42805 352.0
[M]- 927.42915 352.0
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.