CID 174164

79057-88-8

Structural Information

Molecular Formula
C44H33N11O13S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)N)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)N)O)S(=O)(=O)O
InChI
InChI=1S/C44H33N11O13S3/c45-24-3-12-33(36(56)17-24)52-49-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)54-48-27-9-7-26(8-10-27)47-35-14-11-30(21-38(35)69(60,61)62)51-55-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)50-53-34-13-4-25(46)18-37(34)57/h1-21,47,56-59H,45-46H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
AMTAPGJQPGRQEA-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]-2-sulfoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1019.14215 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.1494 289.2
[M+Na]+ 1042.1314 297.4
[M+NH4]+ 1037.1760 296.4
[M+K]+ 1058.1053 293.2
[M-H]- 1018.1349 292.1
[M+Na-2H]- 1040.1168 316.7
[M]+ 1019.1416 295.3
[M]- 1019.1427 295.3
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.