CID 101533828

84434-55-9

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 276.5
[M+Na]+ 1398.9705 290.6
[M-H]- 1374.9740 277.5
[M+NH4]+ 1394.0151 281.8
[M+K]+ 1414.9445 275.0
[M+H-H2O]+ 1358.9786 263.8
[M+HCOO]- 1420.9795 281.8
[M+CH3COO]- 1434.9952 283.5
[M+Na-2H]- 1396.9560 289.0
[M]+ 1375.9808 311.6
[M]- 1375.9818 311.6
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.