CID 137309943

31765-95-4

Structural Information

Molecular Formula
C44H32N8O17S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C(=C(C=C3C=C2)S(=O)(=O)O)N=NC4=C(C=C(C=C4)N=[N+](C5=CC(=C(C=C5)N=NC6=C(C=C7C=CC(=CC7=C6O)NC8=CC(=CC=C8)S(=O)(=O)O)S(=O)(=O)O)O)[O-])O)O
InChI
InChI=1S/C44H32N8O17S4/c53-37-21-29(11-13-35(37)47-49-41-39(72(64,65)66)15-23-7-9-27(19-33(23)43(41)55)45-25-3-1-5-31(17-25)70(58,59)60)51-52(57)30-12-14-36(38(54)22-30)48-50-42-40(73(67,68)69)16-24-8-10-28(20-34(24)44(42)56)46-26-4-2-6-32(18-26)71(61,62)63/h1-22,45-46,53-56H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
InChIKey
YZYJTIJUUMQPCX-UHFFFAOYSA-N
Compound name
[3-hydroxy-4-[[1-hydroxy-3-sulfo-7-(3-sulfoanilino)naphthalen-2-yl]diazenyl]phenyl]-[3-hydroxy-4-[[1-hydroxy-3-sulfo-7-(3-sulfoanilino)naphthalen-2-yl]diazenyl]phenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1072.0768 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.0841 297.8
[M+Na]+ 1095.0660 313.2
[M-H]- 1071.0695 306.9
[M+NH4]+ 1090.1106 307.4
[M+K]+ 1111.0400 301.6
[M+H-H2O]+ 1055.0741 285.7
[M+HCOO]- 1117.0750 307.3
[M+CH3COO]- 1131.0907 308.9
[M+Na-2H]- 1093.0515 333.2
[M]+ 1072.0763 354.6
[M]- 1072.0773 354.6
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.