CID 165360520

Dtxsid701339279

Structural Information

Molecular Formula
C48H44N16O14S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)NCCO)NC3=CC=C(C=C3)S(=O)(=O)O)N=NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)N=NC6=CC=C(C=C6)NC7=NC(=NC(=N7)NCCO)NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H44N16O14S4/c65-25-23-49-43-55-45(59-47(57-43)53-33-15-19-39(20-16-33)79(67,68)69)51-31-7-11-35(12-8-31)61-63-37-5-3-29(41(27-37)81(73,74)75)1-2-30-4-6-38(28-42(30)82(76,77)78)64-62-36-13-9-32(10-14-36)52-46-56-44(50-24-26-66)58-48(60-46)54-34-17-21-40(22-18-34)80(70,71)72/h1-22,27-28,65-66H,23-26H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H3,49,51,53,55,57,59)(H3,50,52,54,56,58,60)/b2-1+,63-61?,64-62?
InChIKey
MOCBZXJSHUPITI-AAABUFJLSA-N
Compound name
5-[[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1196.2106 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1197.2179 318.7
[M+Na]+ 1219.1998 331.9
[M-H]- 1195.2033 318.6
[M+NH4]+ 1214.2444 323.6
[M+K]+ 1235.1738 316.1
[M+H-H2O]+ 1179.2079 301.0
[M+HCOO]- 1241.2088 322.9
[M+CH3COO]- 1255.2245 323.8
[M+Na-2H]- 1217.1853 337.6
[M]+ 1196.2101 360.7
[M]- 1196.2111 360.7
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.