CID 136056641

Einecs 279-388-0

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=C(C(=C4)N=NC5=C(C=CC(=C5)S(=O)(=O)N)O)O)O)OC)NCCCN(CC)CC
InChI
InChI=1S/C43H57N15O7S/c1-7-57(8-2)21-11-19-45-41-48-42(46-20-12-22-58(9-3)10-4)50-43(49-41)47-28-13-15-29(16-14-28)51-55-34-25-40(65-6)35(26-39(34)64-5)56-54-33-24-32(37(60)27-38(33)61)53-52-31-23-30(66(44,62)63)17-18-36(31)59/h13-18,23-27,59-61H,7-12,19-22H2,1-6H3,(H2,44,62,63)(H3,45,46,47,48,49,50)
InChIKey
ZAENHODTCYTHCK-UHFFFAOYSA-N
Compound name
3-[[5-[[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 300.1
[M+Na]+ 950.41782 306.9
[M+NH4]+ 945.46242 306.5
[M+K]+ 966.39176 298.0
[M-H]- 926.42132 301.3
[M+Na-2H]- 948.40327 320.8
[M]+ 927.42805 305.5
[M]- 927.42915 305.5
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.