CID 112393

Dtxsid7072048

Structural Information

Molecular Formula
C43H30N8O14S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C5C=CC(=CC5=C(C=C4)N=NC6=C7C=CC(=CC7=C(C=C6)N=NC8=CC(=C(C=C8)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H30N8O14S4/c44-34-13-7-26(20-39(34)68(60,61)62)46-47-37-16-14-35(30-11-8-27(21-32(30)37)66(54,55)56)48-49-38-17-15-36(31-12-9-28(22-33(31)38)67(57,58)59)50-51-41-40(69(63,64)65)19-24-18-25(6-10-29(24)42(41)52)45-43(53)23-4-2-1-3-5-23/h1-22,52H,44H2,(H,45,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)
InChIKey
LGNMZYKFKGHAET-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4-amino-3-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-7-benzamido-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1010.0764 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.0837 304.8
[M+Na]+ 1033.0656 319.6
[M-H]- 1009.0691 311.7
[M+NH4]+ 1028.1102 313.0
[M+K]+ 1049.0396 307.2
[M+H-H2O]+ 993.07366 291.0
[M+HCOO]- 1055.0746 312.9
[M+CH3COO]- 1069.0903 314.4
[M+Na-2H]- 1031.0511 331.3
[M]+ 1010.0759 354.7
[M]- 1010.0769 354.7
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