CID 136086415

72845-86-4

Structural Information

Molecular Formula
C46H36N10O13S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)N)O)S(=O)(=O)O)C)N=NC6=C(C7=CC(=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)N=NC8=C(C=C(C=C8)N)O)O
InChI
InChI=1S/C46H36N10O13S3/c1-22-13-24(4-9-33(22)50-55-43-41(71(64,65)66)15-26-3-8-30(20-31(26)45(43)59)49-52-35-11-6-28(47)18-38(35)57)25-5-10-34(23(2)14-25)51-56-44-42(72(67,68)69)17-27-16-40(70(61,62)63)37(21-32(27)46(44)60)54-53-36-12-7-29(48)19-39(36)58/h3-21,57-60H,47-48H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
CLQQXNYYQVUMCN-UHFFFAOYSA-N
Compound name
6-[(4-amino-2-hydroxyphenyl)diazenyl]-3-[[4-[4-[[7-[(4-amino-2-hydroxyphenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1032.1626 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.1699 322.3
[M+Na]+ 1055.1518 337.0
[M-H]- 1031.1553 329.0
[M+NH4]+ 1050.1964 330.4
[M+K]+ 1071.1258 325.9
[M+H-H2O]+ 1015.1599 307.5
[M+HCOO]- 1077.1608 329.8
[M+CH3COO]- 1091.1765 330.9
[M+Na-2H]- 1053.1373 354.3
[M]+ 1032.1621 372.1
[M]- 1032.1631 372.1
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.