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 283.0
[M+Na]+ 1103.0307 295.9
[M-H]- 1079.0342 293.4
[M+NH4]+ 1098.0753 292.8
[M+K]+ 1119.0047 287.1
[M+H-H2O]+ 1063.0388 273.1
[M+HCOO]- 1125.0397 293.0
[M+CH3COO]- 1139.0554 294.8
[M+Na-2H]- 1101.0162 328.7
[M]+ 1080.0410 344.3
[M]- 1080.0420 344.3
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.