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
1
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]+ 819.96333 214.5
[M+Na]+ 841.94527 228.4
[M-H]- 817.94877 212.7
[M+NH4]+ 836.98987 219.4
[M+K]+ 857.91921 212.8
[M+H-H2O]+ 801.95331 201.0
[M+HCOO]- 863.95425 221.4
[M+CH3COO]- 877.96990 225.3
[M+Na-2H]- 839.93072 227.9
[M]+ 818.95550 245.9
[M]- 818.95660 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.