CID 110666

5557-16-4

Structural Information

Molecular Formula
C22H20N4O13S4
SMILES
CC1=NN(C(=O)C1N=NC2=C(C3=C(C=C2)C(=CC=C3)S(=O)(=O)O)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C22H20N4O13S4/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42(33,34)35)3-2-4-19(16)41(30,31)32/h2-10,20H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
HSLDAOIDTZYRAD-UHFFFAOYSA-N
Compound name
2-[[3-methyl-5-oxo-1-[4-(2-sulfooxyethylsulfonyl)phenyl]-4H-pyrazol-4-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

675.99097 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.99825 229.2
[M+Na]+ 698.98019 236.2
[M+NH4]+ 694.02479 232.3
[M+K]+ 714.95413 234.1
[M-H]- 674.98369 226.3
[M+Na-2H]- 696.96564 249.1
[M]+ 675.99042 230.4
[M]- 675.99152 230.4
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.