CID 136192487

Dtxsid60904873

Structural Information

Molecular Formula
C38H27N5O16S4
SMILES
C1=CC=C(C=C1)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C38H27N5O16S4/c44-29-14-19(6-10-27(29)40-42-35-32(62(54,55)56)16-21-12-24(8-9-26(21)37(35)46)39-23-4-2-1-3-5-23)20-7-11-28(30(45)15-20)41-43-36-33(63(57,58)59)17-22-13-25(60(48,49)50)18-31(61(51,52)53)34(22)38(36)47/h1-18,39,44-47H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
RTAVYUXHQRFWBX-UHFFFAOYSA-N
Compound name
7-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-8-hydroxynaphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

937.03357 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.04085 268.8
[M+Na]+ 960.02279 276.7
[M+NH4]+ 955.06739 274.2
[M+K]+ 975.99673 275.2
[M-H]- 936.02629 269.6
[M+Na-2H]- 958.00824 296.2
[M]+ 937.03302 272.8
[M]- 937.03412 272.8
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.