CID 135570876

Dtxsid70887188

Structural Information

Molecular Formula
C38H28N10O13S3
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)S(=O)(=O)O)C3=CC=CC(=C3)N=NC4=C(C=CC(=C4O)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C(=C6O)N=NC7=CC=CC=C7)S(=O)(=O)O)O
InChI
InChI=1S/C38H28N10O13S3/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22/h2-19,33,49-51H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
BQXYBNPXGAXMEO-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-3-[[3-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.0999 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.10718 292.4
[M+Na]+ 951.08912 305.8
[M-H]- 927.09262 295.8
[M+NH4]+ 946.13372 298.9
[M+K]+ 967.06306 294.7
[M+H-H2O]+ 911.09716 276.2
[M+HCOO]- 973.09810 299.0
[M+CH3COO]- 987.11375 301.0
[M+Na-2H]- 949.07457 314.4
[M]+ 928.09935 335.3
[M]- 928.10045 335.3
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.