CID 135993879

Dtxsid101341359

Structural Information

Molecular Formula
C42H30N8O18S4
SMILES
CC1=NN(C(=O)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)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/h2-18,36,51-55H,1H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
RNGQCYVBXOEHGU-UHFFFAOYSA-N
Compound name
7-[[1,5-dihydroxy-6-[[2-hydroxy-4-[3-hydroxy-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.0633 303.9
[M+Na]+ 1085.0452 319.7
[M-H]- 1061.0487 309.7
[M+NH4]+ 1080.0898 311.5
[M+K]+ 1101.0192 305.9
[M+H-H2O]+ 1045.0533 290.9
[M+HCOO]- 1107.0542 311.4
[M+CH3COO]- 1121.0699 313.0
[M+Na-2H]- 1083.0307 323.1
[M]+ 1062.0555 346.1
[M]- 1062.0565 346.1
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.