CID 22981

76186-07-7

Structural Information

Molecular Formula
C44H35N13O11S3
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)N)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)N)N)S(=O)(=O)O
InChI
InChI=1S/C44H35N13O11S3/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
SNOKTOUJNTYKIE-UHFFFAOYSA-N
Compound name
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)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

11
References

1
Patents

1017.17413 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.1814 319.9
[M+Na]+ 1040.1633 332.9
[M-H]- 1016.1669 325.5
[M+NH4]+ 1035.2080 327.5
[M+K]+ 1056.1373 326.0
[M+H-H2O]+ 1000.1714 304.5
[M+HCOO]- 1062.1723 326.7
[M+CH3COO]- 1076.1880 327.7
[M+Na-2H]- 1038.1488 354.6
[M]+ 1017.1736 370.5
[M]- 1017.1747 370.5
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

patents stripe