CID 101533828

Einecs 282-855-1

Structural Information

Molecular Formula
C44H30Cl2N18O21S5
SMILES
C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)NC4=NC(=NC(=N4)Cl)NC5=CC(=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=C(C=C7)S(=O)(=O)O)N=NC8C(=NN(C8=O)C9=CC=C(C=C9)S(=O)(=O)O)C(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H30Cl2N18O21S5/c45-39-51-41(47-18-2-13-28(88(77,78)79)26(15-18)57-59-31-33(37(67)68)61-63(35(31)65)21-4-8-23(9-5-21)86(71,72)73)55-43(52-39)49-20-1-12-25(30(17-20)90(83,84)85)50-44-54-40(46)53-42(56-44)48-19-3-14-29(89(80,81)82)27(16-19)58-60-32-34(38(69)70)62-64(36(32)66)22-6-10-24(11-7-22)87(74,75)76/h1-17,31-32H,(H,67,68)(H,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,47,49,51,52,55)(H2,48,50,53,54,56)
InChIKey
NJGRVENXYJERFL-UHFFFAOYSA-N
Compound name
4-[[5-[[4-[4-[[4-[3-[[3-carboxy-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1375.9813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1376.9886 280.2
[M+Na]+ 1398.9705 291.2
[M+NH4]+ 1394.0151 288.4
[M+K]+ 1414.9445 288.8
[M-H]- 1374.9740 285.4
[M+Na-2H]- 1396.9560 304.7
[M]+ 1375.9808 287.4
[M]- 1375.9818 287.4
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.