CID 106368

Dtxsid101341280

Structural Information

Molecular Formula
C41H29N9O16S3
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C(=C4)N=NC5=CC=C(C=C5)NC6=C(C=C(C=C6)N=NC7=CC(=C(C=C7)O)C(=O)O)S(=O)(=O)O)O)O)O)O
InChI
InChI=1S/C41H29N9O16S3/c51-32-12-10-23(15-26(32)41(56)57)44-45-24-9-11-28(36(16-24)68(61,62)63)42-21-5-7-22(8-6-21)43-47-29-18-30(35(54)19-34(29)53)48-49-31-17-25(67(58,59)60)13-20-14-37(69(64,65)66)39(40(55)38(20)31)50-46-27-3-1-2-4-33(27)52/h1-19,42,51-55H,(H,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
BOTLTENZOMJQMH-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,4-dihydroxy-5-[[8-hydroxy-7-[(2-hydroxyphenyl)diazenyl]-3,6-disulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]anilino]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.0894 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.0967 312.3
[M+Na]+ 1022.0786 324.7
[M-H]- 998.08212 318.7
[M+NH4]+ 1017.1232 319.3
[M+K]+ 1038.0526 314.0
[M+H-H2O]+ 982.08666 296.4
[M+HCOO]- 1044.0876 319.0
[M+CH3COO]- 1058.1033 320.4
[M+Na-2H]- 1020.0641 343.1
[M]+ 999.08885 356.2
[M]- 999.08995 356.2
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.