CID 136125659

Ferrate(1-), bis(3-((3-((4-((3-((4,6-bis((3-(diethylamino)propyl)amino)-1,3,5-triazin-2-yl)amino)phenyl)azo)-2,5-dimethylphenyl)azo)-2,4-dihydroxyphenyl)azo)-4-hydroxybenzenesulfonamidato(2-))-, hydrogen, tris(2-hydroxypropanoate) (salt)

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=C(C=CC(=C4O)N=NC5=C(C=CC(=C5)S(=O)(=O)N)O)O)C)NCCCN(CC)CC
InChI
InChI=1S/C43H57N15O5S/c1-7-57(8-2)22-12-20-45-41-48-42(46-21-13-23-58(9-3)10-4)50-43(49-41)47-30-14-11-15-31(26-30)51-53-34-24-29(6)35(25-28(34)5)54-56-39-38(60)19-17-33(40(39)61)52-55-36-27-32(64(44,62)63)16-18-37(36)59/h11,14-19,24-27,59-61H,7-10,12-13,20-23H2,1-6H3,(H2,44,62,63)(H3,45,46,47,48,49,50)
InChIKey
AKFZBSHDXWAFMX-UHFFFAOYSA-N
Compound name
3-[[3-[[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 305.6
[M+Na]+ 918.42802 313.8
[M-H]- 894.43152 303.7
[M+NH4]+ 913.47262 309.5
[M+K]+ 934.40196 304.2
[M+H-H2O]+ 878.43606 285.8
[M+HCOO]- 940.43700 309.1
[M+CH3COO]- 954.45265 310.8
[M+Na-2H]- 916.41347 338.8
[M]+ 895.43825 350.3
[M]- 895.43935 350.3
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.