CID 172895

71750-84-0

Structural Information

Molecular Formula
C34H25Cl3N10O11S3
SMILES
CC1=C(C=CC(=C1)NC2=C(C(=NC(=N2)Cl)Cl)Cl)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)N=NC5C(=NN(C5=O)C6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C34H25Cl3N10O11S3/c1-16-13-20(38-31-28(35)30(36)40-34(37)41-31)7-10-23(16)43-42-19-5-3-18(4-6-19)32(48)39-21-8-11-24(27(14-21)61(56,57)58)44-45-29-17(2)46-47(33(29)49)25-15-22(59(50,51)52)9-12-26(25)60(53,54)55/h3-15,29H,1-2H3,(H,39,48)(H,38,40,41)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
XDPRLVPAYAGRLO-UHFFFAOYSA-N
Compound name
2-[3-methyl-4-[[4-[[4-[[2-methyl-4-[(2,5,6-trichloropyrimidin-4-yl)amino]phenyl]diazenyl]benzoyl]amino]-2-sulfophenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

949.9932 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.00048 225.4
[M+Na]+ 972.98242 233.6
[M+NH4]+ 968.02702 231.3
[M+K]+ 988.95636 233.1
[M-H]- 948.98592 226.3
[M+Na-2H]- 970.96787 249.6
[M]+ 949.99265 229.4
[M]- 949.99375 229.4
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.