CID 135849762

71735-54-1

Structural Information

Molecular Formula
C42H30N8O18S4
SMILES
CC1=NN(C(=C1N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC4=C(C=C5C(=C4O)C=CC(=C5O)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)O)O)O)C8=CC=CC=C8
InChI
InChI=1S/C42H30N8O18S4/c1-19-36(42(56)50(49-19)23-5-3-2-4-6-23)46-43-27-10-7-20(14-30(27)51)21-8-11-28(31(52)15-21)44-47-37-34(72(66,67)68)18-26-25(40(37)54)9-12-29(39(26)53)45-48-38-33(71(63,64)65)16-22-13-24(69(57,58)59)17-32(70(60,61)62)35(22)41(38)55/h2-18,51-56H,1H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
AOSMRKGPGLNMTG-UHFFFAOYSA-N
Compound name
7-[[1,5-dihydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)diazenyl]phenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]diazenyl]-8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.056 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.0633 284.7
[M+Na]+ 1085.0452 293.9
[M+NH4]+ 1080.0898 291.3
[M+K]+ 1101.0192 291.6
[M-H]- 1061.0487 287.2
[M+Na-2H]- 1083.0307 310.6
[M]+ 1062.0555 290.1
[M]- 1062.0565 290.1
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.