CID 135570876

68134-18-9

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 276.3
[M+Na]+ 951.08912 284.6
[M+NH4]+ 946.13372 282.4
[M+K]+ 967.06306 280.6
[M-H]- 927.09262 277.5
[M+Na-2H]- 949.07457 300.2
[M]+ 928.09935 281.1
[M]- 928.10045 281.1
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.