CID 135853668

71767-19-6

Structural Information

Molecular Formula
C43H31N9O17S5
SMILES
COC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C(=C6O)C=CC(=C7N=NC8=CC(=CC=C8)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C43H31N9O17S5/c1-69-38-21-37(49-48-36-15-14-35(28-10-8-26(18-31(28)36)72(60,61)62)47-45-22-4-2-6-24(16-22)70(54,55)56)32-19-27(73(63,64)65)9-11-29(32)41(38)51-52-42-39(74(66,67)68)20-33-30(43(42)53)12-13-34(44)40(33)50-46-23-5-3-7-25(17-23)71(57,58)59/h2-21,53H,44H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
ULTTYTGFJBVNSQ-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[2-methoxy-6-sulfo-4-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1105.0442 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.0515 286.5
[M+Na]+ 1128.0334 294.9
[M+NH4]+ 1123.0780 292.9
[M+K]+ 1144.0074 292.1
[M-H]- 1104.0369 289.0
[M+Na-2H]- 1126.0189 314.4
[M]+ 1105.0437 291.8
[M]- 1105.0447 291.8
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.