CID 172895

Dtxsid30887982

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 238.3
[M+Na]+ 972.98242 252.7
[M-H]- 948.98592 240.1
[M+NH4]+ 968.02702 244.6
[M+K]+ 988.95636 237.9
[M+H-H2O]+ 932.99046 223.9
[M+HCOO]- 994.99140 246.0
[M+CH3COO]- 1009.0071 249.2
[M+Na-2H]- 970.96787 258.8
[M]+ 949.99265 277.9
[M]- 949.99375 277.9
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.