CID 16130950

70210-34-3

Structural Information

Molecular Formula
C40H28N10O19S4
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C=C3O)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C(=C5O)N=NC6=CC=C(C=C6)NC7=C(C=C(C=C7)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H28N10O19S4/c51-33-19-34(52)31(18-30(33)45-43-23-5-1-21(2-6-23)41-28-11-9-25(49(54)55)15-35(28)71(61,62)63)46-47-32-17-27(70(58,59)60)13-20-14-37(73(67,68)69)39(40(53)38(20)32)48-44-24-7-3-22(4-8-24)42-29-12-10-26(50(56)57)16-36(29)72(64,65)66/h1-19,41-42,51-53H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
UWTDBBXDZGVBKT-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxy-3-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1080.0415 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.0488 274.6
[M+Na]+ 1103.0307 282.9
[M+NH4]+ 1098.0753 282.0
[M+K]+ 1119.0047 280.5
[M-H]- 1079.0342 277.5
[M+Na-2H]- 1101.0162 307.0
[M]+ 1080.0410 280.7
[M]- 1080.0420 280.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.