CID 175199

72829-26-6

Structural Information

Molecular Formula
C26H20Cl3N9O10S3
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)S(=O)(=O)O)N=NC4C(=NN(C4=O)C5=CC(=C(C=C5Cl)S(=O)(=O)O)Cl)C)Cl
InChI
InChI=1S/C26H20Cl3N9O10S3/c1-11-7-14(49(40,41)42)4-5-17(11)31-26-33-24(29)32-25(34-26)30-13-3-6-20(50(43,44)45)18(8-13)35-36-22-12(2)37-38(23(22)39)19-9-16(28)21(10-15(19)27)51(46,47)48/h3-10,22H,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34)
InChIKey
PMJXXZOXTWNUIR-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

818.95605 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.963326 214.5
[M+Na]+ 841.945268 228.4
[M-H]- 817.948774 212.7
[M+NH4]+ 836.989873 219.4
[M+K]+ 857.919208 212.8
[M+H-H2O]+ 801.953310 201.0
[M+HCOO]- 863.954251 221.4
[M+CH3COO]- 877.969901 225.3
[M+Na-2H]- 839.930716 227.9
[M]+ 818.95550142 245.9
[M]- 818.95659858 245.9
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.