CID 170842440

Dtxsid801369825

Structural Information

Molecular Formula
C48H39Cl2N15O20S6
SMILES
C1CN(CCN1CCNC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O)C6=NC(=NC(=N6)NC7=CC8=CC(=C(C(=C8C=C7)O)N=NC9=C(C1=C(C=C9)C(=CC=C1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C48H39Cl2N15O20S6/c49-43-54-45(58-47(55-43)53-32-22-26(86(68,69)70)19-24-21-36(90(80,81)82)39(41(67)37(24)32)63-60-30-5-1-2-6-34(30)88(74,75)76)51-12-13-64-14-16-65(17-15-64)48-57-44(50)56-46(59-48)52-25-8-9-27-23(18-25)20-35(89(77,78)79)38(40(27)66)62-61-31-11-10-28-29(42(31)91(83,84)85)4-3-7-33(28)87(71,72)73/h1-11,18-22,66-67H,12-17H2,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,52,56,57,59)(H2,51,53,54,55,58)
InChIKey
OPZDUHZYDVWMPS-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[2-[4-[4-chloro-6-[[6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1407.0197 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1408.0270 285.2
[M+Na]+ 1430.0089 300.2
[M-H]- 1406.0124 286.4
[M+NH4]+ 1425.0535 291.0
[M+K]+ 1445.9829 282.2
[M+H-H2O]+ 1390.0170 275.8
[M+HCOO]- 1452.0179 291.2
[M+CH3COO]- 1466.0336 292.7
[M+Na-2H]- 1427.9944 300.1
[M]+ 1407.0192 321.4
[M]- 1407.0202 321.4
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.